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PUBCHEM-ZINC05337919

 MMsINC code: MMs03244218
Type: Neutral
Formula: C12H11N3O
SMILES:   O=C(Nc1ncccc1C)c1cccnc1
InChI:   InChI=1/C12H11N3O/c1-9-4-2-7-14-11(9)15-12(16)10-5-3-6-13-8-10/h2-8H,1H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.24 g/mol  logS: -1.31032  SlogP: 2.03732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0055151  Sterimol/B1: 2.02083  Sterimol/B2: 2.10438  Sterimol/B3: 2.5121
  Sterimol/B4: 6.7093  Sterimol/L: 13.8639 
 
 Surface and Volume Properties
  Accessible surface: 426.746  Positive charged surface: 286.573  Negative charged surface: 140.174  Volume: 207.5
  Hydrophobic surface: 361.996  Hydrophilic surface: 64.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.