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CHEMDIV-ZINC00756746

 MMsINC code: MMs00858659
Type: Neutral
Formula: C18H13Cl2N5O
SMILES:   Clc1cc(Nc2ncnc3n(ncc23)-c2ccc(Cl)cc2)c(OC)cc1
InChI:   InChI=1/C18H13Cl2N5O/c1-26-16-7-4-12(20)8-15(16)24-17-14-9-23-25(18(14)22-10-21-17)13-5-2-11(19)3-6-13/h2-10H,1H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.242 g/mol  logS: -6.50337  SlogP: 4.8745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231316  Sterimol/B1: 2.41367  Sterimol/B2: 2.53874  Sterimol/B3: 3.73432
  Sterimol/B4: 8.31  Sterimol/L: 18.469 
 
 Surface and Volume Properties
  Accessible surface: 613.11  Positive charged surface: 333.173  Negative charged surface: 274.315  Volume: 329.5
  Hydrophobic surface: 537.025  Hydrophilic surface: 76.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.