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ASINEX-ZINC02331234

 MMsINC code: MMs00269217
Type: Neutral
Formula: C12H16N2O
SMILES:   OCc1nc2c(n1CCCC)cccc2
InChI:   InChI=1/C12H16N2O/c1-2-3-8-14-11-7-5-4-6-10(11)13-12(14)9-15/h4-7,15H,2-3,8-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.273 g/mol  logS: -2.34563  SlogP: 2.8615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886796  Sterimol/B1: 2.13423  Sterimol/B2: 3.09218  Sterimol/B3: 3.94974
  Sterimol/B4: 6.77279  Sterimol/L: 12.965 
 
 Surface and Volume Properties
  Accessible surface: 439.084  Positive charged surface: 301.629  Negative charged surface: 137.455  Volume: 212.75
  Hydrophobic surface: 331.199  Hydrophilic surface: 107.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.