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ASINEX-ZINC03897721

 MMsINC code: MMs00292568
Type: Neutral
Formula: C11H14ClN3O2
SMILES:   Clc1cc([N+](=O)[O-])c(N2CCCCC2)cc1N
InChI:   InChI=1/C11H14ClN3O2/c12-8-6-11(15(16)17)10(7-9(8)13)14-4-2-1-3-5-14/h6-7H,1-5,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.705 g/mol  logS: -3.31184  SlogP: 2.8207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140145  Sterimol/B1: 3.42667  Sterimol/B2: 3.6128  Sterimol/B3: 3.6301
  Sterimol/B4: 6.55223  Sterimol/L: 13.2035 
 
 Surface and Volume Properties
  Accessible surface: 432.111  Positive charged surface: 251.369  Negative charged surface: 180.742  Volume: 224.375
  Hydrophobic surface: 304.47  Hydrophilic surface: 127.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.