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NCID-ZINC01650764

 MMsINC code: MMs02290375
Type: Neutral
Formula: C14H11N3O2
SMILES:   O1N\C(=N/c2ccccc2)\N(c2ccccc2)C1=O
InChI:   InChI=1/C14H11N3O2/c18-14-17(12-9-5-2-6-10-12)13(16-19-14)15-11-7-3-1-4-8-11/h1-10H,(H,15,16)

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Potential Energy
Epot(MMFF94)=80.0185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.261 g/mol  logS: -3.96572  SlogP: 2.8355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302622  Sterimol/B1: 2.78499  Sterimol/B2: 2.8254  Sterimol/B3: 3.93462
  Sterimol/B4: 5.46387  Sterimol/L: 14.5336 
 
 Surface and Volume Properties
  Accessible surface: 462.015  Positive charged surface: 235.509  Negative charged surface: 226.506  Volume: 231
  Hydrophobic surface: 381.396  Hydrophilic surface: 80.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.