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PUBCHEM-ZINC05855539

 MMsINC code: MMs03419401
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-/m1/s1

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Potential Energy
Epot(MMFF94)=85.9673 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: 0.022803  Sterimol/B1: 2.68709  Sterimol/B2: 3.05176  Sterimol/B3: 3.99162
  Sterimol/B4: 4.86164  Sterimol/L: 15.1568 
 
 Surface and Volume Properties
  Accessible surface: 458.784  Positive charged surface: 268.156  Negative charged surface: 190.628  Volume: 237.75
  Hydrophobic surface: 392.613  Hydrophilic surface: 66.171
 
 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.