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PUBCHEM-ZINC06855414

 MMsINC code: MMs03875249
Type: Neutral
Formula: C10H10N4O
SMILES:   Oc1ccc(cc1)C(Nn1cnnc1)=C
InChI:   InChI=1/C10H10N4O/c1-8(13-14-6-11-12-7-14)9-2-4-10(15)5-3-9/h2-7,13,15H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.217 g/mol  logS: -1.54241  SlogP: 1.1981  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0951762  Sterimol/B1: 2.097  Sterimol/B2: 2.77599  Sterimol/B3: 3.3929
  Sterimol/B4: 6.70877  Sterimol/L: 11.4082 
 
 Surface and Volume Properties
  Accessible surface: 395.91  Positive charged surface: 230.28  Negative charged surface: 165.631  Volume: 189.75
  Hydrophobic surface: 236.059  Hydrophilic surface: 159.851
 
 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.