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ENAMINE-ZINC06625678

 MMsINC code: MMs01687354
Type: Neutral
Formula: C16H13N3O2
SMILES:   Oc1ccccc1\C=N\N=C\1/c2c(N(C)C/1=O)cccc2
InChI:   InChI=1/C16H13N3O2/c1-19-13-8-4-3-7-12(13)15(16(19)21)18-17-10-11-6-2-5-9-14(11)20/h2-10,20H,1H3/b17-10+,18-15-

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Potential Energy
Epot(MMFF94)=98.6885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.299 g/mol  logS: -3.67469  SlogP: 2.1918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00415555  Sterimol/B1: 2.10273  Sterimol/B2: 2.11999  Sterimol/B3: 2.50896
  Sterimol/B4: 7.49598  Sterimol/L: 16.3362 
 
 Surface and Volume Properties
  Accessible surface: 512.135  Positive charged surface: 336.055  Negative charged surface: 176.08  Volume: 266.5
  Hydrophobic surface: 419.938  Hydrophilic surface: 92.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.