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ENAMINE-ZINC05825586

 MMsINC code: MMs01641327
Type: Neutral
Formula: C13H14Cl2N4O
SMILES:   Clc1cc(NC(=O)Nc2c(n(nc2C)C)C)ccc1Cl
InChI:   InChI=1/C13H14Cl2N4O/c1-7-12(8(2)19(3)18-7)17-13(20)16-9-4-5-10(14)11(15)6-9/h4-6H,1-3H3,(H2,16,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.188 g/mol  logS: -3.67746  SlogP: 4.34694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107232  Sterimol/B1: 2.28864  Sterimol/B2: 2.61931  Sterimol/B3: 6.26914
  Sterimol/B4: 6.52382  Sterimol/L: 16.2828 
 
 Surface and Volume Properties
  Accessible surface: 532.709  Positive charged surface: 287.665  Negative charged surface: 245.045  Volume: 275
  Hydrophobic surface: 463.1  Hydrophilic surface: 69.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.