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NCID-ZINC04804052

 MMsINC code: MMs02408366
Type: Neutral
Formula: C11H10N7+
SMILES:   [nH+]1c2ncnc(N\N=C/c3cccnc3)c2[nH]c1
InChI:   InChI=1/C11H9N7/c1-2-8(4-12-3-1)5-17-18-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,18)/p+1/b17-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.25 g/mol  logS: -2.1227  SlogP: 0.613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489623  Sterimol/B1: 2.23543  Sterimol/B2: 3.45874  Sterimol/B3: 4.1355
  Sterimol/B4: 5.84352  Sterimol/L: 13.2594 
 
 Surface and Volume Properties
  Accessible surface: 449.731  Positive charged surface: 355.565  Negative charged surface: 94.1658  Volume: 220.375
  Hydrophobic surface: 218.415  Hydrophilic surface: 231.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02408367
NCID-ZINC04804052