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KEYORGANICS-ZINC01384954

 MMsINC code: MMs02095602
Type: Neutral
Formula: C14H13ClN4O
SMILES:   Clc1ccc(-n2nc(C)c(-c3[nH]nc(c3)C)c2O)cc1
InChI:   InChI=1/C14H13ClN4O/c1-8-7-12(17-16-8)13-9(2)18-19(14(13)20)11-5-3-10(15)4-6-11/h3-7,20H,1-2H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.738 g/mol  logS: -3.68039  SlogP: 3.23824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490084  Sterimol/B1: 2.36566  Sterimol/B2: 2.50478  Sterimol/B3: 3.57672
  Sterimol/B4: 7.20078  Sterimol/L: 16.689 
 
 Surface and Volume Properties
  Accessible surface: 517.725  Positive charged surface: 255.007  Negative charged surface: 262.718  Volume: 262.25
  Hydrophobic surface: 426.446  Hydrophilic surface: 91.279
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.