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ENAMINE-ZINC03197693

 MMsINC code: MMs01303324
Type: Neutral
Formula: C17H17N4O2PS
SMILES:   s1cccc1C1=Nc2n(nc(c2P(OC)(=O)N1C)C)-c1ccccc1
InChI:   InChI=1/C17H17N4O2PS/c1-12-15-17(21(19-12)13-8-5-4-6-9-13)18-16(14-10-7-11-25-14)20(2)24(15,22)23-3/h4-11H,1-3H3/t24-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.389 g/mol  logS: -3.98544  SlogP: 2.66052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107209  Sterimol/B1: 2.24479  Sterimol/B2: 3.0011  Sterimol/B3: 4.87705
  Sterimol/B4: 11.3776  Sterimol/L: 13.5356 
 
 Surface and Volume Properties
  Accessible surface: 582.928  Positive charged surface: 330.294  Negative charged surface: 252.634  Volume: 331.75
  Hydrophobic surface: 530.858  Hydrophilic surface: 52.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.