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IBS-ZINC04909288

 MMsINC code: MMs01907477
Type: Neutral
Formula: C18H15ClN4O3
SMILES:   Clc1n(nc(C)c1\C=N\c1ccc(OC)cc1[N+](=O)[O-])-c1ccccc1
InChI:   InChI=1/C18H15ClN4O3/c1-12-15(18(19)22(21-12)13-6-4-3-5-7-13)11-20-16-9-8-14(26-2)10-17(16)23(24)25/h3-11H,1-2H3/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.796 g/mol  logS: -5.66308  SlogP: 4.50152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501553  Sterimol/B1: 2.09878  Sterimol/B2: 3.81627  Sterimol/B3: 3.88296
  Sterimol/B4: 8.48055  Sterimol/L: 18.9269 
 
 Surface and Volume Properties
  Accessible surface: 610.164  Positive charged surface: 323.166  Negative charged surface: 286.998  Volume: 327.25
  Hydrophobic surface: 514.666  Hydrophilic surface: 95.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.