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PUBCHEM-ZINC06565188

 MMsINC code: MMs03800015
Type: Neutral
Formula: C16H12N2O
SMILES:   o1c2c(cccc2)c(-c2nc3n(c2)C=CC=C3)c1C
InChI:   InChI=1/C16H12N2O/c1-11-16(12-6-2-3-7-14(12)19-11)13-10-18-9-5-4-8-15(18)17-13/h2-10H,1H3

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Potential Energy
Epot(MMFF94)=56.8034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.285 g/mol  logS: -4.76962  SlogP: 4.10222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00512075  Sterimol/B1: 2.27175  Sterimol/B2: 2.30337  Sterimol/B3: 2.514
  Sterimol/B4: 7.93103  Sterimol/L: 14.6066 
 
 Surface and Volume Properties
  Accessible surface: 469.36  Positive charged surface: 247.881  Negative charged surface: 210.309  Volume: 243.75
  Hydrophobic surface: 431.548  Hydrophilic surface: 37.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.