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ENAMINE-ZINC03165408

 MMsINC code: MMs01292394
Type: Neutral
Formula: C18H13ClN4O4
SMILES:   Clc1nc(nc(Nc2ccccc2C(O)=O)c1)Nc1ccccc1C(O)=O
InChI:   InChI=1/C18H13ClN4O4/c19-14-9-15(20-12-7-3-1-5-10(12)16(24)25)23-18(22-14)21-13-8-4-2-6-11(13)17(26)27/h1-9H,(H,24,25)(H,26,27)(H2,20,21,22,23)

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Potential Energy
Epot(MMFF94)=66.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.779 g/mol  logS: -5.42573  SlogP: 4.0136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686376  Sterimol/B1: 3.8602  Sterimol/B2: 4.08319  Sterimol/B3: 4.26971
  Sterimol/B4: 5.579  Sterimol/L: 16.7536 
 
 Surface and Volume Properties
  Accessible surface: 604.936  Positive charged surface: 318.87  Negative charged surface: 286.066  Volume: 324.875
  Hydrophobic surface: 371.776  Hydrophilic surface: 233.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs01292395
ENAMINE-ZINC03165408