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PUBCHEM-ZINC05855544

 MMsINC code: MMs03419403
Type: Neutral
Formula: C15H14N2O
SMILES:   O=C(NC=1C=CC2N3C(=CC=C2C=1)C=CC=C3)C
InChI:   InChI=1/C15H14N2O/c1-11(18)16-13-6-8-15-12(10-13)5-7-14-4-2-3-9-17(14)15/h2-10,15H,1H3,(H,16,18)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=85.5185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.29 g/mol  logS: -3.05724  SlogP: 2.1542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023304  Sterimol/B1: 2.56597  Sterimol/B2: 3.13084  Sterimol/B3: 3.95057
  Sterimol/B4: 4.96033  Sterimol/L: 15.1434 
 
 Surface and Volume Properties
  Accessible surface: 460.418  Positive charged surface: 267.836  Negative charged surface: 192.582  Volume: 238.5
  Hydrophobic surface: 393.358  Hydrophilic surface: 67.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.