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PUBCHEM-ZINC03871607

 MMsINC code: MMs03080560
Type: Neutral
Formula: C14H19N6O10P
SMILES:   P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(OC(=O)C(N)CC(O)=O)(O)=O
InChI:   InChI=1/C14H19N6O10P/c15-5(1-7(21)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23-24H,1-2,15H2,(H,21,22)(H,26,27)(H2,16,17,18)/t5-,6+,9-,10+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.312 g/mol  logS: -0.93009  SlogP: -3.4848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613237  Sterimol/B1: 2.62571  Sterimol/B2: 3.95974  Sterimol/B3: 5.05784
  Sterimol/B4: 7.64369  Sterimol/L: 18.0609 
 
 Surface and Volume Properties
  Accessible surface: 692.296  Positive charged surface: 477.331  Negative charged surface: 214.965  Volume: 354.875
  Hydrophobic surface: 189.633  Hydrophilic surface: 502.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 13  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.