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ACROSORGANICS-ZINC00057163

 MMsINC code: MMs00003447
Type: Neutral
Formula: C11H14N2O
SMILES:   O(C)c1cc2c([nH]cc2CCN)cc1
InChI:   InChI=1/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.246 g/mol  logS: -1.45155  SlogP: 1.67767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471443  Sterimol/B1: 2.4628  Sterimol/B2: 2.73816  Sterimol/B3: 2.87779
  Sterimol/B4: 6.55794  Sterimol/L: 12.3276 
 
 Surface and Volume Properties
  Accessible surface: 417.15  Positive charged surface: 306.46  Negative charged surface: 105.827  Volume: 194.75
  Hydrophobic surface: 291.517  Hydrophilic surface: 125.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00003448
ACROSORGANICS-ZINC00057163