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MAYBRIDGE-ZINC00089032

 MMsINC code: MMs02129867
Type: Neutral
Formula: C12H14ClN5
SMILES:   Clc1ccc(cc1)Cn1nc(nn1)N1CCCC1
InChI:   InChI=1/C12H14ClN5/c13-11-5-3-10(4-6-11)9-18-15-12(14-16-18)17-7-1-2-8-17/h3-6H,1-2,7-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.732 g/mol  logS: -2.81319  SlogP: 2.2414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943208  Sterimol/B1: 2.57268  Sterimol/B2: 3.64143  Sterimol/B3: 4.59505
  Sterimol/B4: 5.07035  Sterimol/L: 15.2034 
 
 Surface and Volume Properties
  Accessible surface: 490  Positive charged surface: 287.347  Negative charged surface: 202.653  Volume: 240.625
  Hydrophobic surface: 404.805  Hydrophilic surface: 85.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.