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PUBCHEM-ZINC00695559

 MMsINC code: MMs02729958
Type: Tautomer
Formula: C18H16Cl2N4O2
SMILES:   Clc1c(cccc1Cl)\C=N/NC(=O)c1oc(cc1)Cn1nc(cc1C)C
InChI:   InChI=1/C18H16Cl2N4O2/c1-11-8-12(2)24(23-11)10-14-6-7-16(26-14)18(25)22-21-9-13-4-3-5-15(19)17(13)20/h3-9H,10H2,1-2H3,(H,22,25)/b21-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.258 g/mol  logS: -5.63595  SlogP: 4.47834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771392  Sterimol/B1: 2.42209  Sterimol/B2: 4.30126  Sterimol/B3: 5.21164
  Sterimol/B4: 7.08486  Sterimol/L: 16.9551 
 
 Surface and Volume Properties
  Accessible surface: 610.845  Positive charged surface: 305.174  Negative charged surface: 305.671  Volume: 342.375
  Hydrophobic surface: 497.2  Hydrophilic surface: 113.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02729957
PUBCHEM-ZINC00695559