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PUBCHEM-ZINC06018838

 MMsINC code: MMs03494403
Type: Neutral
Formula: C12H16N2O2
SMILES:   O(C)c1cc2c([nH]cc2C(CN)CO)cc1
InChI:   InChI=1/C12H16N2O2/c1-16-9-2-3-12-10(4-9)11(6-14-12)8(5-13)7-15/h2-4,6,8,14-15H,5,7,13H2,1H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.272 g/mol  logS: -1.12357  SlogP: 1.2111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143231  Sterimol/B1: 2.42808  Sterimol/B2: 3.65165  Sterimol/B3: 4.5404
  Sterimol/B4: 6.20264  Sterimol/L: 12.6053 
 
 Surface and Volume Properties
  Accessible surface: 446.474  Positive charged surface: 337.82  Negative charged surface: 105.113  Volume: 220.875
  Hydrophobic surface: 285.344  Hydrophilic surface: 161.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03494404
PUBCHEM-ZINC06018838