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ENAMINE-ZINC03157440

 MMsINC code: MMs01291572
Type: Neutral
Formula: C14H9N3O2
SMILES:   O=C1N(\N=C\c2cccnc2)C(=O)c2c1cccc2
InChI:   InChI=1/C14H9N3O2/c18-13-11-5-1-2-6-12(11)14(19)17(13)16-9-10-4-3-7-15-8-10/h1-9H/b16-9+

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Potential Energy
Epot(MMFF94)=88.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.245 g/mol  logS: -2.68373  SlogP: 1.7117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000418731  Sterimol/B1: 2.13019  Sterimol/B2: 2.19107  Sterimol/B3: 3.04188
  Sterimol/B4: 5.35747  Sterimol/L: 15.9941 
 
 Surface and Volume Properties
  Accessible surface: 463.288  Positive charged surface: 273.07  Negative charged surface: 190.219  Volume: 229.5
  Hydrophobic surface: 339.961  Hydrophilic surface: 123.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.