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ASINEX-ZINC03877883

 MMsINC code: MMs00291176
Type: Neutral
Formula: C12H16ClN3O2
SMILES:   Clc1cc([N+](=O)[O-])c(N2CC(NC(C2)C)C)cc1
InChI:   InChI=1/C12H16ClN3O2/c1-8-6-15(7-9(2)14-8)11-4-3-10(13)5-12(11)16(17)18/h3-5,8-9,14H,6-7H2,1-2H3/t8-,9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.732 g/mol  logS: -3.40701  SlogP: 2.4348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236113  Sterimol/B1: 2.36059  Sterimol/B2: 4.13376  Sterimol/B3: 5.14402
  Sterimol/B4: 7.2895  Sterimol/L: 13.1265 
 
 Surface and Volume Properties
  Accessible surface: 467.173  Positive charged surface: 252.712  Negative charged surface: 214.461  Volume: 243.375
  Hydrophobic surface: 337.536  Hydrophilic surface: 129.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00291177
ASINEX-ZINC03877883