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NCID-ZINC01557605

 MMsINC code: MMs02220741
Type: Neutral
Formula: C17H12N2O
SMILES:   O=C(C)c1[nH]nc2c1c1c(c3c2cccc3)cccc1
InChI:   InChI=1/C17H12N2O/c1-10(20)16-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)17(15)19-18-16/h2-9H,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=98.8783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.296 g/mol  logS: -5.88855  SlogP: 4.0719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320523  Sterimol/B1: 2.23746  Sterimol/B2: 4.04056  Sterimol/B3: 4.33584
  Sterimol/B4: 6.57597  Sterimol/L: 13.2437 
 
 Surface and Volume Properties
  Accessible surface: 456.679  Positive charged surface: 221.766  Negative charged surface: 209.344  Volume: 249.875
  Hydrophobic surface: 353.418  Hydrophilic surface: 103.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.