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PUBCHEM-ZINC00695559

 MMsINC code: MMs02729957
Type: Neutral
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)=100.29 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: 0.0532003  Sterimol/B1: 2.33129  Sterimol/B2: 4.13334  Sterimol/B3: 5.88333
  Sterimol/B4: 6.08748  Sterimol/L: 19.5654 
 
 Surface and Volume Properties
  Accessible surface: 651.251  Positive charged surface: 347.549  Negative charged surface: 303.703  Volume: 347.875
  Hydrophobic surface: 548.088  Hydrophilic surface: 103.163
 
 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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Ions/Tautomers related molecules


MMs02729958
PUBCHEM-ZINC00695559