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NCID-ZINC01637151

 MMsINC code: MMs02280232
Type: Neutral
Formula: C10H8N2O3
SMILES:   Oc1cc(ccc1)\C=C/1\NC(=O)NC\1=O
InChI:   InChI=1/C10H8N2O3/c13-7-3-1-2-6(4-7)5-8-9(14)12-10(15)11-8/h1-5,13H,(H2,11,12,14,15)/b8-5+

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Potential Energy
Epot(MMFF94)=30.7806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.185 g/mol  logS: -2.1178  SlogP: 0.5725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557889  Sterimol/B1: 2.20033  Sterimol/B2: 2.53466  Sterimol/B3: 3.42555
  Sterimol/B4: 5.23146  Sterimol/L: 12.7693 
 
 Surface and Volume Properties
  Accessible surface: 386.006  Positive charged surface: 227.903  Negative charged surface: 158.103  Volume: 176.75
  Hydrophobic surface: 180.795  Hydrophilic surface: 205.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.