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ASINEX-ZINC03123740

 MMsINC code: MMs00286392
Type: Neutral
Formula: C10H14N2O3
SMILES:   OC(CNCC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H14N2O3/c1-2-11-7-10(13)8-3-5-9(6-4-8)12(14)15/h3-6,10-11,13H,2,7H2,1H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.233 g/mol  logS: -2.04028  SlogP: 1.3332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647969  Sterimol/B1: 2.70885  Sterimol/B2: 3.44543  Sterimol/B3: 3.75672
  Sterimol/B4: 3.78156  Sterimol/L: 14.7666 
 
 Surface and Volume Properties
  Accessible surface: 428.021  Positive charged surface: 243.979  Negative charged surface: 184.042  Volume: 199.875
  Hydrophobic surface: 271.446  Hydrophilic surface: 156.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00286393
ASINEX-ZINC03123740