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CHEMBRIDGE-ZINC04806848

 MMsINC code: MMs00787606
Type: Neutral
Formula: C16H16ClN3O5
SMILES:   Clc1cc(C2=NOC(C2)C(=O)Nc2noc(c2)C)c(OC)cc1OC
InChI:   InChI=1/C16H16ClN3O5/c1-8-4-15(20-24-8)18-16(21)14-6-11(19-25-14)9-5-10(17)13(23-3)7-12(9)22-2/h4-5,7,14H,6H2,1-3H3,(H,18,20,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=103.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.773 g/mol  logS: -4.05058  SlogP: 2.78532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328691  Sterimol/B1: 2.50633  Sterimol/B2: 5.07656  Sterimol/B3: 5.11799
  Sterimol/B4: 6.12641  Sterimol/L: 19.6757 
 
 Surface and Volume Properties
  Accessible surface: 608.296  Positive charged surface: 364.837  Negative charged surface: 243.459  Volume: 312.875
  Hydrophobic surface: 474.951  Hydrophilic surface: 133.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.