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NCID-ZINC01574819

 MMsINC code: MMs02233834
Type: Neutral
Formula: C14H18ClN7
SMILES:   Clc1ccc(cc1N=NN(C)C)-c1c(nc(nc1N)N)CC
InChI:   InChI=1/C14H18ClN7/c1-4-10-12(13(16)19-14(17)18-10)8-5-6-9(15)11(7-8)20-21-22(2)3/h5-7H,4H2,1-3H3,(H4,16,17,18,19)/b21-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.8 g/mol  logS: -4.16014  SlogP: 3.08407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169825  Sterimol/B1: 2.11103  Sterimol/B2: 4.44362  Sterimol/B3: 5.67328
  Sterimol/B4: 6.78036  Sterimol/L: 14.9104 
 
 Surface and Volume Properties
  Accessible surface: 573.196  Positive charged surface: 405.218  Negative charged surface: 167.036  Volume: 299.875
  Hydrophobic surface: 386.954  Hydrophilic surface: 186.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.