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ASINEX-ZINC00330877

 MMsINC code: MMs00119573
Type: Neutral
Formula: C15H14N2O2
SMILES:   o1c2c(nc1-c1ccc(N)cc1O)cc(cc2)CC
InChI:   InChI=1/C15H14N2O2/c1-2-9-3-6-14-12(7-9)17-15(19-14)11-5-4-10(16)8-13(11)18/h3-8,18H,2,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.289 g/mol  logS: -5.04862  SlogP: 3.34497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164891  Sterimol/B1: 2.10544  Sterimol/B2: 3.08907  Sterimol/B3: 3.48463
  Sterimol/B4: 5.38803  Sterimol/L: 16.461 
 
 Surface and Volume Properties
  Accessible surface: 491.736  Positive charged surface: 321.452  Negative charged surface: 170.283  Volume: 245.25
  Hydrophobic surface: 330.325  Hydrophilic surface: 161.411
 
 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: no related molecules available.