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CHEMDIV-ZINC05035261

 MMsINC code: MMs00981399
Type: Neutral
Formula: C18H14ClN5O3
SMILES:   Clc1cc(NC(=O)CN2c3n(nnc3)-c3c(cccc3)C2=O)c(OC)cc1
InChI:   InChI=1/C18H14ClN5O3/c1-27-15-7-6-11(19)8-13(15)21-16(25)10-23-17-9-20-22-24(17)14-5-3-2-4-12(14)18(23)26/h2-9H,10H2,1H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.795 g/mol  logS: -4.36991  SlogP: 2.5282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704544  Sterimol/B1: 3.37233  Sterimol/B2: 3.44436  Sterimol/B3: 4.33868
  Sterimol/B4: 7.50386  Sterimol/L: 16.8575 
 
 Surface and Volume Properties
  Accessible surface: 599.657  Positive charged surface: 316.274  Negative charged surface: 283.383  Volume: 326.625
  Hydrophobic surface: 476.669  Hydrophilic surface: 122.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.