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MAYBRIDGE-ZINC04299840

 MMsINC code: MMs02163579
Type: Tautomer
Formula: C12H15ClN4
SMILES:   Clc1ccc(cc1)/C(=N\NC=1NCCCN=1)/C
InChI:   InChI=1/C12H15ClN4/c1-9(10-3-5-11(13)6-4-10)16-17-12-14-7-2-8-15-12/h3-6H,2,7-8H2,1H3,(H2,14,15,17)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.733 g/mol  logS: -3.0973  SlogP: 2.0029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179099  Sterimol/B1: 1.969  Sterimol/B2: 2.91027  Sterimol/B3: 2.94099
  Sterimol/B4: 6.96331  Sterimol/L: 15.5144 
 
 Surface and Volume Properties
  Accessible surface: 485.155  Positive charged surface: 307.646  Negative charged surface: 177.509  Volume: 239.75
  Hydrophobic surface: 407.737  Hydrophilic surface: 77.418
 
 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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Parent related molecule:


MMs02163578
MAYBRIDGE-ZINC04299840