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PUBCHEM-ZINC06525362

 MMsINC code: MMs03783321
Type: Neutral
Formula: C17H23N9
SMILES:   N(/NCc1cc(ccc1)C(N)=N)=C(/NNCc1cc(ccc1)C(N)=N)\N
InChI:   InChI=1/C17H23N9/c18-15(19)13-5-1-3-11(7-13)9-23-25-17(22)26-24-10-12-4-2-6-14(8-12)16(20)21/h1-8,23-24H,9-10H2,(H3,18,19)(H3,20,21)(H3,22,25,26)

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Potential Energy
Epot(MMFF94)=91.5934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.434 g/mol  logS: -3.64123  SlogP: 0.40124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722245  Sterimol/B1: 2.44197  Sterimol/B2: 4.02227  Sterimol/B3: 5.60229
  Sterimol/B4: 5.9164  Sterimol/L: 19.1614 
 
 Surface and Volume Properties
  Accessible surface: 668.148  Positive charged surface: 435.926  Negative charged surface: 232.222  Volume: 344.875
  Hydrophobic surface: 308.073  Hydrophilic surface: 360.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03783322
PUBCHEM-ZINC06525362