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AURORAFEINCHEMIE-ZINC03363605

 MMsINC code: MMs00456113
Type: Neutral
Formula: C16H20ClN3O4
SMILES:   Clc1cc([N+](=O)[O-])ccc1C(=O)NC(C(C)C)C(=O)N1CCCC1
InChI:   InChI=1/C16H20ClN3O4/c1-10(2)14(16(22)19-7-3-4-8-19)18-15(21)12-6-5-11(20(23)24)9-13(12)17/h5-6,9-10,14H,3-4,7-8H2,1-2H3,(H,18,21)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.806 g/mol  logS: -4.40524  SlogP: 2.625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110986  Sterimol/B1: 2.14276  Sterimol/B2: 2.59306  Sterimol/B3: 6.56666
  Sterimol/B4: 6.66077  Sterimol/L: 17.193 
 
 Surface and Volume Properties
  Accessible surface: 570.978  Positive charged surface: 306.603  Negative charged surface: 264.375  Volume: 315.125
  Hydrophobic surface: 411.926  Hydrophilic surface: 159.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.