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CHEMBRIDGE-ZINC00295293

 MMsINC code: MMs00602886
Type: Neutral
Formula: C9H11N4+
SMILES:   [NH2+]=C(NCc1ccccc1)NC#N
InChI:   InChI=1/C9H10N4/c10-7-13-9(11)12-6-8-4-2-1-3-5-8/h1-5H,6H2,(H3,11,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-55.6791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.215 g/mol  logS: -1.98193  SlogP: -0.771616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118996  Sterimol/B1: 2.90714  Sterimol/B2: 3.54654  Sterimol/B3: 3.71271
  Sterimol/B4: 3.81558  Sterimol/L: 14.0022 
 
 Surface and Volume Properties
  Accessible surface: 397.548  Positive charged surface: 250.883  Negative charged surface: 146.665  Volume: 179.5
  Hydrophobic surface: 215.479  Hydrophilic surface: 182.069
 
 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


MMs00602887
CHEMBRIDGE-ZINC00295293