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PUBCHEM-ZINC06693136

 MMsINC code: MMs03840857
Type: Ionized
Formula: C14H14N7O-
SMILES:   O=C(Nc1ccc(N\C=C(\C#N)/c2nnn[n-]2)cc1)C(C)C
InChI:   InChI=1/C14H15N7O/c1-9(2)14(22)17-12-5-3-11(4-6-12)16-8-10(7-15)13-18-20-21-19-13/h3-6,8-9H,1-2H3,(H3,16,17,18,19,20,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.314 g/mol  logS: -2.02855  SlogP: 1.39988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171841  Sterimol/B1: 2.32161  Sterimol/B2: 3.95472  Sterimol/B3: 4.07407
  Sterimol/B4: 5.5247  Sterimol/L: 17.8714 
 
 Surface and Volume Properties
  Accessible surface: 561.27  Positive charged surface: 266.022  Negative charged surface: 295.248  Volume: 278.25
  Hydrophobic surface: 291.764  Hydrophilic surface: 269.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03840856
PUBCHEM-ZINC06693136