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ASINEX-ZINC00142398

 MMsINC code: MMs00081832
Type: Tautomer
Formula: C11H14N2
SMILES:   [nH]1c2c(cc(cc2)CN)c(C)c1C
InChI:   InChI=1/C11H14N2/c1-7-8(2)13-11-4-3-9(6-12)5-10(7)11/h3-5,13H,6,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.247 g/mol  logS: -1.81356  SlogP: 2.50984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042237  Sterimol/B1: 2.05744  Sterimol/B2: 2.39221  Sterimol/B3: 2.99125
  Sterimol/B4: 6.71898  Sterimol/L: 12.1556 
 
 Surface and Volume Properties
  Accessible surface: 398.603  Positive charged surface: 267.298  Negative charged surface: 125.5  Volume: 188.125
  Hydrophobic surface: 295.946  Hydrophilic surface: 102.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00081831
ASINEX-ZINC00142398