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IBS-ZINC05184033

 MMsINC code: MMs01928172
Type: Neutral
Formula: C19H16ClN7O2
SMILES:   Clc1ccc(cc1)Cn1c2c(nc1N\N=C\c1cccnc1)N(C)C(=O)NC2=O
InChI:   InChI=1/C19H16ClN7O2/c1-26-16-15(17(28)24-19(26)29)27(11-12-4-6-14(20)7-5-12)18(23-16)25-22-10-13-3-2-8-21-9-13/h2-10H,11H2,1H3,(H,23,25)(H,24,28,29)/b22-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.837 g/mol  logS: -4.26214  SlogP: 2.9918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711326  Sterimol/B1: 2.47135  Sterimol/B2: 3.88783  Sterimol/B3: 4.59365
  Sterimol/B4: 11.492  Sterimol/L: 15.8014 
 
 Surface and Volume Properties
  Accessible surface: 651.456  Positive charged surface: 402.619  Negative charged surface: 248.837  Volume: 357.875
  Hydrophobic surface: 462.131  Hydrophilic surface: 189.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.