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PUBCHEM-ZINC00005389

 MMsINC code: MMs02626060
Type: Neutral
Formula: C13H12N2O2
SMILES:   OC(=O)\C=C\c1ccc(cc1)Cn1ccnc1
InChI:   InChI=1/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+

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Potential Energy
Epot(MMFF94)=37.6998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.251 g/mol  logS: -2.12623  SlogP: 2.2956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722433  Sterimol/B1: 2.46732  Sterimol/B2: 3.23477  Sterimol/B3: 3.8398
  Sterimol/B4: 5.36146  Sterimol/L: 14.7007 
 
 Surface and Volume Properties
  Accessible surface: 449.526  Positive charged surface: 275.027  Negative charged surface: 174.499  Volume: 221.75
  Hydrophobic surface: 302.9  Hydrophilic surface: 146.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02626061
PUBCHEM-ZINC00005389