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ENAMINE-ZINC03440480

 MMsINC code: MMs01443743
Type: Neutral
Formula: C10H10N4O
SMILES:   O=C(NN)c1n(cnc1)-c1ccccc1
InChI:   InChI=1/C10H10N4O/c11-13-10(15)9-6-12-7-14(9)8-4-2-1-3-5-8/h1-7H,11H2,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.217 g/mol  logS: -2.09194  SlogP: 0.4758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861428  Sterimol/B1: 2.80776  Sterimol/B2: 2.98326  Sterimol/B3: 3.19384
  Sterimol/B4: 5.98889  Sterimol/L: 11.6149 
 
 Surface and Volume Properties
  Accessible surface: 397.636  Positive charged surface: 258.448  Negative charged surface: 139.188  Volume: 191.75
  Hydrophobic surface: 258.591  Hydrophilic surface: 139.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.