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NCID-ZINC01711656

 MMsINC code: MMs02338628
Type: Neutral
Formula: C25H25ClN4O6
SMILES:   Clc1cc(nc2nc(c(nc12)-c1cc(OC)c(OC)c(OC)c1)-c1cc(OC)c(OC)c(OC
)c1)N
InChI:   InChI=1/C25H25ClN4O6/c1-31-15-7-12(8-16(32-2)23(15)35-5)20-21(30-25-22(29-20)14(26)11-19(27)28-25)13-9-17(33-3)24(36-6)18(10-13)34-4/h7-11H,1-6H3,(H2,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.95 g/mol  logS: -6.99463  SlogP: 4.646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216663  Sterimol/B1: 2.40883  Sterimol/B2: 3.15544  Sterimol/B3: 6.25388
  Sterimol/B4: 12.4751  Sterimol/L: 16.0577 
 
 Surface and Volume Properties
  Accessible surface: 761.105  Positive charged surface: 584.818  Negative charged surface: 171.95  Volume: 457.25
  Hydrophobic surface: 589.812  Hydrophilic surface: 171.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.