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IFLAB-ZINC04248584

 MMsINC code: MMs02029263
Type: Neutral
Formula: C16H10N2O2
SMILES:   o1c2c(cc1C(=O)c1n3c(nc1)C=CC=C3)cccc2
InChI:   InChI=1/C16H10N2O2/c19-16(12-10-17-15-7-3-4-8-18(12)15)14-9-11-5-1-2-6-13(11)20-14/h1-10H

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Potential Energy
Epot(MMFF94)=57.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.268 g/mol  logS: -4.4397  SlogP: 3.3578  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.86887e-06  Sterimol/B1: 2.10146  Sterimol/B2: 2.10537  Sterimol/B3: 3.97033
  Sterimol/B4: 4.22241  Sterimol/L: 16.143 
 
 Surface and Volume Properties
  Accessible surface: 475.9  Positive charged surface: 250.764  Negative charged surface: 219.292  Volume: 245.5
  Hydrophobic surface: 417.911  Hydrophilic surface: 57.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.