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NCID-ZINC01762237

 MMsINC code: MMs02367996
Type: Neutral
Formula: C20H18Cl2N6O
SMILES:   Clc1ccc(cc1)C(Nc1nc(nc2NCNc12)NC(=O)C)c1ccc(Cl)cc1
InChI:   InChI=1/C20H18Cl2N6O/c1-11(29)25-20-27-18-17(23-10-24-18)19(28-20)26-16(12-2-6-14(21)7-3-12)13-4-8-15(22)9-5-13/h2-9,16,23H,10H2,1H3,(H3,24,25,26,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.311 g/mol  logS: -5.96955  SlogP: 4.8337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244477  Sterimol/B1: 3.36475  Sterimol/B2: 3.45083  Sterimol/B3: 7.72913
  Sterimol/B4: 9.09464  Sterimol/L: 16.8463 
 
 Surface and Volume Properties
  Accessible surface: 689.085  Positive charged surface: 375.389  Negative charged surface: 313.697  Volume: 373.625
  Hydrophobic surface: 518.877  Hydrophilic surface: 170.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.