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PUBCHEM-ZINC06161407

 MMsINC code: MMs03572715
Type: Neutral
Formula: C20H13ClN4O3
SMILES:   Clc1cc(\C=N\c2cc(ccc2)-c2[nH]c3c(n2)cccc3)c(O)c([N+](=O)[O-]
)c1
InChI:   InChI=1/C20H13ClN4O3/c21-14-8-13(19(26)18(10-14)25(27)28)11-22-15-5-3-4-12(9-15)20-23-16-6-1-2-7-17(16)24-20/h1-11,26H,(H,23,24)/b22-11+

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Potential Energy
Epot(MMFF94)=95.0613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.802 g/mol  logS: -7.57755  SlogP: 5.2477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233016  Sterimol/B1: 3.69328  Sterimol/B2: 3.85561  Sterimol/B3: 3.91688
  Sterimol/B4: 7.09079  Sterimol/L: 19.5316 
 
 Surface and Volume Properties
  Accessible surface: 641.507  Positive charged surface: 293.925  Negative charged surface: 347.582  Volume: 339.625
  Hydrophobic surface: 488.131  Hydrophilic surface: 153.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.