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ENAMINE-ZINC05577724

 MMsINC code: MMs01624950
Type: Neutral
Formula: C14H13Cl3N4O2
SMILES:   ClC(Cl)(Cl)/C(=N/C(OC)=O)/Nc1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C14H13Cl3N4O2/c1-9-8-11(21(20-9)10-6-4-3-5-7-10)18-12(14(15,16)17)19-13(22)23-2/h3-8H,1-2H3,(H,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.643 g/mol  logS: -5.33219  SlogP: 4.54762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035332  Sterimol/B1: 2.16678  Sterimol/B2: 3.06796  Sterimol/B3: 3.95737
  Sterimol/B4: 9.84559  Sterimol/L: 15.5085 
 
 Surface and Volume Properties
  Accessible surface: 565.243  Positive charged surface: 263.742  Negative charged surface: 301.5  Volume: 305
  Hydrophobic surface: 380.063  Hydrophilic surface: 185.18
 
 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: no related molecules available.