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PUBCHEM-ZINC01457678

 MMsINC code: MMs02808070
Type: Neutral
Formula: C15H8N2O2
SMILES:   O=C1c2c(cccc2)C(=O)c2nc3n(c12)C=CC=C3
InChI:   InChI=1/C15H8N2O2/c18-14-9-5-1-2-6-10(9)15(19)13-12(14)16-11-7-3-4-8-17(11)13/h1-8H

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Potential Energy
Epot(MMFF94)=66.1321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.241 g/mol  logS: -3.42168  SlogP: 2.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.76809e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09994  Sterimol/B3: 4.32575
  Sterimol/B4: 4.43995  Sterimol/L: 14.2856 
 
 Surface and Volume Properties
  Accessible surface: 433.294  Positive charged surface: 208.666  Negative charged surface: 224.628  Volume: 226
  Hydrophobic surface: 334.434  Hydrophilic surface: 98.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.