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ASINEX-ZINC00806951

 MMsINC code: MMs00173167
Type: Neutral
Formula: C19H21ClN4O5
SMILES:   Clc1cc(NC(=O)c2oc([N+](=O)[O-])cc2)ccc1N1CCN(CC1)C(=O)C(C)C
InChI:   InChI=1/C19H21ClN4O5/c1-12(2)19(26)23-9-7-22(8-10-23)15-4-3-13(11-14(15)20)21-18(25)16-5-6-17(29-16)24(27)28/h3-6,11-12H,7-10H2,1-2H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=166.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.853 g/mol  logS: -5.49595  SlogP: 3.3981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437229  Sterimol/B1: 3.30037  Sterimol/B2: 3.80025  Sterimol/B3: 4.39473
  Sterimol/B4: 5.7714  Sterimol/L: 21.9076 
 
 Surface and Volume Properties
  Accessible surface: 674.266  Positive charged surface: 370.696  Negative charged surface: 303.57  Volume: 367.75
  Hydrophobic surface: 444.352  Hydrophilic surface: 229.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.