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CHEMBRIDGE-ZINC00295292

 MMsINC code: MMs00602884
Type: Neutral
Formula: C8H9N4+
SMILES:   [NH2+]=C(Nc1ccccc1)NC#N
InChI:   InChI=1/C8H8N4/c9-6-11-8(10)12-7-4-2-1-3-5-7/h1-5H,(H3,10,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-44.6051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.188 g/mol  logS: -2.03789  SlogP: -0.715716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361477  Sterimol/B1: 2.43492  Sterimol/B2: 2.61971  Sterimol/B3: 3.41428
  Sterimol/B4: 4.2674  Sterimol/L: 12.9391 
 
 Surface and Volume Properties
  Accessible surface: 364.876  Positive charged surface: 224.868  Negative charged surface: 140.008  Volume: 162.625
  Hydrophobic surface: 180.297  Hydrophilic surface: 184.579
 
 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


MMs00602885
CHEMBRIDGE-ZINC00295292