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PUBCHEM-ZINC05423551

 MMsINC code: MMs03265263
Type: Neutral
Formula: C16H15N3O
SMILES:   Oc1ccccc1-c1nc(nn1Cc1ccccc1)C
InChI:   InChI=1/C16H15N3O/c1-12-17-16(14-9-5-6-10-15(14)20)19(18-12)11-13-7-3-2-4-8-13/h2-10,20H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.316 g/mol  logS: -3.96129  SlogP: 3.27382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765469  Sterimol/B1: 2.067  Sterimol/B2: 3.60606  Sterimol/B3: 3.70126
  Sterimol/B4: 8.94699  Sterimol/L: 14.6765 
 
 Surface and Volume Properties
  Accessible surface: 512.786  Positive charged surface: 310.952  Negative charged surface: 201.833  Volume: 262
  Hydrophobic surface: 446.675  Hydrophilic surface: 66.111
 
 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.