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NCID-ZINC01691996

 MMsINC code: MMs02323819
Type: Neutral
Formula: C13H11N3O
SMILES:   Oc1ccc(-n2nc3cc(ccc3n2)C)cc1
InChI:   InChI=1/C13H11N3O/c1-9-2-7-12-13(8-9)15-16(14-12)10-3-5-11(17)6-4-10/h2-8,17H,1H3

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Potential Energy
Epot(MMFF94)=68.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.251 g/mol  logS: -2.9865  SlogP: 2.43452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00554684  Sterimol/B1: 2.08998  Sterimol/B2: 2.50824  Sterimol/B3: 2.93395
  Sterimol/B4: 5.20881  Sterimol/L: 15.2595 
 
 Surface and Volume Properties
  Accessible surface: 449.361  Positive charged surface: 244.23  Negative charged surface: 205.132  Volume: 215.25
  Hydrophobic surface: 350.939  Hydrophilic surface: 98.422
 
 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.