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ASINEX-ZINC03998705

MMsINC code: MMs00295360

Type: Ionized
Formula: C11H15ClN3O2+
SMILES:   Clc1cccc([N+](=O)[O-])c1N1CC([NH2+]CC1)C
InChI:   InChI=1/C11H14ClN3O2/c1-8-7-14(6-5-13-8)11-9(12)3-2-4-10(11)15(16)17/h2-4,8,13H,5-7H2,1H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.713 g/mol  logS: -3.05541  SlogP: 1.0201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216778  Sterimol/B1: 2.48323  Sterimol/B2: 3.48693  Sterimol/B3: 5.4249
  Sterimol/B4: 5.66856  Sterimol/L: 12.3338 
 
 Surface and Volume Properties
  Accessible surface: 436.432  Positive charged surface: 252.36  Negative charged surface: 184.071  Volume: 233.125
  Hydrophobic surface: 309.437  Hydrophilic surface: 126.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00295359
ASINEX-ZINC03998705