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CHEMBRIDGE-ZINC02835144

 MMsINC code: MMs00722509
Type: Neutral
Formula: C14H13N5
SMILES:   n1nnn(NCc2ccccc2)c1-c1ccccc1
InChI:   InChI=1/C14H13N5/c1-3-7-12(8-4-1)11-15-19-14(16-17-18-19)13-9-5-2-6-10-13/h1-10,15H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.293 g/mol  logS: -3.38032  SlogP: 2.3502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795138  Sterimol/B1: 3.33906  Sterimol/B2: 3.58783  Sterimol/B3: 3.77917
  Sterimol/B4: 6.8615  Sterimol/L: 14.151 
 
 Surface and Volume Properties
  Accessible surface: 487.565  Positive charged surface: 241.148  Negative charged surface: 212.346  Volume: 244.625
  Hydrophobic surface: 434.576  Hydrophilic surface: 52.989
 
 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.