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PUBCHEM-ZINC05117258

 MMsINC code: MMs03204845
Type: Neutral
Formula: C18H18N8
SMILES:   [nH]1c2cc(ccc2nc1CCc1[nH]c2cc(ccc2n1)C(N)=N)C(N)=N
InChI:   InChI=1/C18H18N8/c19-17(20)9-1-3-11-13(7-9)25-15(23-11)5-6-16-24-12-4-2-10(18(21)22)8-14(12)26-16/h1-4,7-8H,5-6H2,(H3,19,20)(H3,21,22)(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.398 g/mol  logS: -4.65808  SlogP: 1.79248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260405  Sterimol/B1: 2.27439  Sterimol/B2: 2.9038  Sterimol/B3: 3.72669
  Sterimol/B4: 4.67573  Sterimol/L: 21.9611 
 
 Surface and Volume Properties
  Accessible surface: 615.072  Positive charged surface: 394.299  Negative charged surface: 220.774  Volume: 321.5
  Hydrophobic surface: 303.488  Hydrophilic surface: 311.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs03204846
PUBCHEM-ZINC05117258