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NCID-ZINC01590047

 MMsINC code: MMs02245108
Type: Neutral
Formula: C10H9N6+
SMILES:   [nH+]1c2nc(nc(N)c2[nH]c1)-c1cccnc1
InChI:   InChI=1/C10H8N6/c11-8-7-10(14-5-13-7)16-9(15-8)6-2-1-3-12-4-6/h1-5H,(H3,11,13,14,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.224 g/mol  logS: -2.90721  SlogP: 0.4162  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.0089e-08  Sterimol/B1: 2.09709  Sterimol/B2: 2.09786  Sterimol/B3: 3.99183
  Sterimol/B4: 4.95718  Sterimol/L: 13.4786 
 
 Surface and Volume Properties
  Accessible surface: 408.885  Positive charged surface: 322.496  Negative charged surface: 81.2241  Volume: 194.375
  Hydrophobic surface: 182.82  Hydrophilic surface: 226.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02245109
NCID-ZINC01590047