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PUBCHEM-ZINC06094156

 MMsINC code: MMs03540323
Type: Neutral
Formula: C11H12N2O
SMILES:   Oc1cc2c3CCNCc3[nH]c2cc1
InChI:   InChI=1/C11H12N2O/c14-7-1-2-10-9(5-7)8-3-4-12-6-11(8)13-10/h1-2,5,12-14H,3-4,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.23 g/mol  logS: -1.39012  SlogP: 1.78557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313701  Sterimol/B1: 2.61995  Sterimol/B2: 2.86299  Sterimol/B3: 3.46541
  Sterimol/B4: 4.43465  Sterimol/L: 11.6032 
 
 Surface and Volume Properties
  Accessible surface: 385.876  Positive charged surface: 278.068  Negative charged surface: 101.997  Volume: 182.375
  Hydrophobic surface: 263.183  Hydrophilic surface: 122.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03540324
PUBCHEM-ZINC06094156