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PUBCHEM-ZINC05141257

 MMsINC code: MMs03212900
Type: Neutral
Formula: C15H13N3O
SMILES:   O(C)c1ccc(cc1)-c1nncn1-c1ccccc1
InChI:   InChI=1/C15H13N3O/c1-19-14-9-7-12(8-10-14)15-17-16-11-18(15)13-5-3-2-4-6-13/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -4.43729  SlogP: 2.9429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640412  Sterimol/B1: 2.95758  Sterimol/B2: 3.50719  Sterimol/B3: 3.94418
  Sterimol/B4: 6.40195  Sterimol/L: 13.4275 
 
 Surface and Volume Properties
  Accessible surface: 469.698  Positive charged surface: 291.334  Negative charged surface: 178.364  Volume: 245
  Hydrophobic surface: 414.472  Hydrophilic surface: 55.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.