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CHEMBRIDGE-ZINC00054840

 MMsINC code: MMs00585058
Type: Neutral
Formula: C12H10N2O3
SMILES:   o1cccc1C(=O)NNC(=O)c1ccccc1
InChI:   InChI=1/C12H10N2O3/c15-11(9-5-2-1-3-6-9)13-14-12(16)10-7-4-8-17-10/h1-8H,(H,13,15)(H,14,16)

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Potential Energy
Epot(MMFF94)=59.1482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.223 g/mol  logS: -3.33497  SlogP: 1.3544  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.07387e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09883  Sterimol/B3: 3.4825
  Sterimol/B4: 4.29698  Sterimol/L: 16.0318 
 
 Surface and Volume Properties
  Accessible surface: 446.136  Positive charged surface: 215.449  Negative charged surface: 230.687  Volume: 213.375
  Hydrophobic surface: 337.035  Hydrophilic surface: 109.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.