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PUBCHEM-ZINC02035314

 MMsINC code: MMs02860997
Type: Neutral
Formula: C12H16N2O
SMILES:   O(C)c1cc2c([nH]cc2C(CN)C)cc1
InChI:   InChI=1/C12H16N2O/c1-8(6-13)11-7-14-12-4-3-9(15-2)5-10(11)12/h3-5,7-8,14H,6,13H2,1-2H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.273 g/mol  logS: -1.65332  SlogP: 2.2387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821766  Sterimol/B1: 2.34826  Sterimol/B2: 3.76467  Sterimol/B3: 4.86906
  Sterimol/B4: 4.9775  Sterimol/L: 12.8108 
 
 Surface and Volume Properties
  Accessible surface: 436.148  Positive charged surface: 317.888  Negative charged surface: 114.068  Volume: 212.25
  Hydrophobic surface: 301.654  Hydrophilic surface: 134.494
 
 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


MMs02860998
PUBCHEM-ZINC02035314