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PUBCHEM-ZINC03874457

 MMsINC code: MMs03082376
Type: Neutral
Formula: C11H16N5O7P
SMILES:   P(OCC1OC(n2c3ncnc(NC)c3nc2)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/t5-,7+,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.251 g/mol  logS: -0.82584  SlogP: -2.3782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601271  Sterimol/B1: 2.92761  Sterimol/B2: 3.42918  Sterimol/B3: 3.97583
  Sterimol/B4: 6.61082  Sterimol/L: 16.2013 
 
 Surface and Volume Properties
  Accessible surface: 563.811  Positive charged surface: 418.542  Negative charged surface: 145.269  Volume: 282.625
  Hydrophobic surface: 221.626  Hydrophilic surface: 342.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03082377
PUBCHEM-ZINC03874457