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NCID-ZINC01719683

 MMsINC code: MMs02344778
Type: Neutral
Formula: C8H11N4+
SMILES:   [NH+]=1CCNC=1Nc1ncccc1
InChI:   InChI=1/C8H10N4/c1-2-4-9-7(3-1)12-8-10-5-6-11-8/h1-4H,5-6H2,(H2,9,10,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-44.7913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.204 g/mol  logS: -0.70053  SlogP: -1.4667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178979  Sterimol/B1: 2.37975  Sterimol/B2: 2.38038  Sterimol/B3: 3.24124
  Sterimol/B4: 4.62403  Sterimol/L: 11.6094 
 
 Surface and Volume Properties
  Accessible surface: 365.366  Positive charged surface: 296.833  Negative charged surface: 68.5333  Volume: 161.625
  Hydrophobic surface: 279.648  Hydrophilic surface: 85.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02344779
NCID-ZINC01719683