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NCID-ZINC01671384

 MMsINC code: MMs02307384
Type: Neutral
Formula: C12H8N2O
SMILES:   O=C1Nc2nc3c(cc2C=C1)cccc3
InChI:   InChI=1/C12H8N2O/c15-11-6-5-9-7-8-3-1-2-4-10(8)13-12(9)14-11/h1-7H,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=31.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.209 g/mol  logS: -3.11499  SlogP: 2.2001  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.27421e-07  Sterimol/B1: 2.09715  Sterimol/B2: 2.09795  Sterimol/B3: 3.35242
  Sterimol/B4: 4.63153  Sterimol/L: 12.3314 
 
 Surface and Volume Properties
  Accessible surface: 382.132  Positive charged surface: 199.717  Negative charged surface: 176.879  Volume: 184.625
  Hydrophobic surface: 275.536  Hydrophilic surface: 106.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.