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NCID-ZINC01662868

 MMsINC code: MMs02299530
Type: Neutral
Formula: C13H7N3O2
SMILES:   O=C1c2c3c([nH]c2-c2c1cccc2)C=NNC3=O
InChI:   InChI=1/C13H7N3O2/c17-12-7-4-2-1-3-6(7)11-10(12)9-8(15-11)5-14-16-13(9)18/h1-5,15H,(H,16,18)

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Potential Energy
Epot(MMFF94)=101.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.218 g/mol  logS: -3.31128  SlogP: 1.3034  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.84497e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09915  Sterimol/B3: 3.06422
  Sterimol/B4: 5.5569  Sterimol/L: 13.1603 
 
 Surface and Volume Properties
  Accessible surface: 416.632  Positive charged surface: 220.796  Negative charged surface: 195.836  Volume: 205.875
  Hydrophobic surface: 204.617  Hydrophilic surface: 212.015
 
 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: no related molecules available.