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PUBCHEM-ZINC05115882

 MMsINC code: MMs03203665
Type: Neutral
Formula: C15H14N2
SMILES:   [nH]1cncc1C(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C15H14N2/c1-11(15-9-16-10-17-15)13-8-4-6-12-5-2-3-7-14(12)13/h2-11H,1H3,(H,16,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=68.5089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.291 g/mol  logS: -4.0246  SlogP: 3.7147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19507  Sterimol/B1: 2.27155  Sterimol/B2: 4.82653  Sterimol/B3: 5.02944
  Sterimol/B4: 5.84323  Sterimol/L: 12.1887 
 
 Surface and Volume Properties
  Accessible surface: 436.397  Positive charged surface: 280.793  Negative charged surface: 146.478  Volume: 230.75
  Hydrophobic surface: 372.273  Hydrophilic surface: 64.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03203666
PUBCHEM-ZINC05115882