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IBS-ZINC04870414

 MMsINC code: MMs01903158
Type: Neutral
Formula: C13H11ClN4O2
SMILES:   Clc1ccc(cc1)/C(=N\NC(=O)C1=NNC(=O)C=C1)/C
InChI:   InChI=1/C13H11ClN4O2/c1-8(9-2-4-10(14)5-3-9)15-18-13(20)11-6-7-12(19)17-16-11/h2-7H,1H3,(H,17,19)(H,18,20)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.71 g/mol  logS: -4.17597  SlogP: 1.2222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00308839  Sterimol/B1: 2.0381  Sterimol/B2: 2.10304  Sterimol/B3: 2.51216
  Sterimol/B4: 6.19857  Sterimol/L: 17.8862 
 
 Surface and Volume Properties
  Accessible surface: 506.66  Positive charged surface: 231.817  Negative charged surface: 274.843  Volume: 250.625
  Hydrophobic surface: 340.335  Hydrophilic surface: 166.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.