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CHEMBRIDGE-ZINC04983694

 MMsINC code: MMs00819260
Type: Tautomer
Formula: C12H17N3
SMILES:   Nc1cc(ccc1)C(=N)N1CCCCC1
InChI:   InChI=1/C12H17N3/c13-11-6-4-5-10(9-11)12(14)15-7-2-1-3-8-15/h4-6,9,14H,1-3,7-8,13H2/b14-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.289 g/mol  logS: -2.10081  SlogP: 2.08007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116329  Sterimol/B1: 2.52409  Sterimol/B2: 3.20505  Sterimol/B3: 4.26876
  Sterimol/B4: 5.22666  Sterimol/L: 12.3136 
 
 Surface and Volume Properties
  Accessible surface: 423.156  Positive charged surface: 310.51  Negative charged surface: 112.646  Volume: 212.875
  Hydrophobic surface: 307.054  Hydrophilic surface: 116.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs00819259
CHEMBRIDGE-ZINC04983694