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PUBCHEM-ZINC05389928

 MMsINC code: MMs03255633
Type: Neutral
Formula: C14H20Cl2N7O4P
SMILES:   ClCCN(P1(OC2C(N1)C(OC2n1c2ncnc(N)c2nc1)CO)=O)CCCl
InChI:   InChI=1/C14H20Cl2N7O4P/c15-1-3-22(4-2-16)28(25)21-9-8(5-24)26-14(11(9)27-28)23-7-20-10-12(17)18-6-19-13(10)23/h6-9,11,14,24H,1-5H2,(H,21,25)(H2,17,18,19)/t8-,9+,11+,14+,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.239 g/mol  logS: -2.2836  SlogP: -0.4318  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100918  Sterimol/B1: 2.54192  Sterimol/B2: 4.55391  Sterimol/B3: 5.77538
  Sterimol/B4: 9.61513  Sterimol/L: 16.776 
 
 Surface and Volume Properties
  Accessible surface: 645.708  Positive charged surface: 396.99  Negative charged surface: 248.718  Volume: 357.875
  Hydrophobic surface: 240.142  Hydrophilic surface: 405.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.