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IBS-ZINC00494135

MMsINC code: MMs01739102

Type: Neutral
Formula: C17H14N7+
SMILES:   [nH+]1c2c([nH]c1-c1c3nc4c(nc3n(N)c1N)cccc4)cccc2
InChI:   InChI=1/C17H13N7/c18-15-13(16-21-10-6-2-3-7-11(10)22-16)14-17(24(15)19)23-12-8-4-1-5-9(12)20-14/h1-8H,18-19H2,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.1189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.348 g/mol  logS: -5.74544  SlogP: 1.8429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00630085  Sterimol/B1: 2.27053  Sterimol/B2: 2.57824  Sterimol/B3: 3.38602
  Sterimol/B4: 8.03664  Sterimol/L: 16.0197 
 
 Surface and Volume Properties
  Accessible surface: 543.725  Positive charged surface: 340.192  Negative charged surface: 203.533  Volume: 290.125
  Hydrophobic surface: 345.846  Hydrophilic surface: 197.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01739103
IBS-ZINC00494135