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CHEMDIV-ZINC02719617

MMsINC code: MMs00885875

Type: Neutral
Formula: C15H15N6+
SMILES:   [nH+]1c2ncnc(NCCc3c4c([nH]c3)cccc4)c2[nH]c1
InChI:   InChI=1/C15H14N6/c1-2-4-12-11(3-1)10(7-17-12)5-6-16-14-13-15(19-8-18-13)21-9-20-14/h1-4,7-9,17H,5-6H2,(H2,16,18,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=26.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.327 g/mol  logS: -3.67454  SlogP: 1.90787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680791  Sterimol/B1: 2.097  Sterimol/B2: 2.38718  Sterimol/B3: 5.01902
  Sterimol/B4: 6.41333  Sterimol/L: 16.0456 
 
 Surface and Volume Properties
  Accessible surface: 523.714  Positive charged surface: 385.1  Negative charged surface: 134.358  Volume: 269
  Hydrophobic surface: 285.36  Hydrophilic surface: 238.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs00885876
CHEMDIV-ZINC02719617