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PUBCHEM-ZINC06522546

 MMsINC code: MMs03780847
Type: Ionized
Formula: C8H12N3+
SMILES:   [NH2+]=C(Nc1ccc(cc1)C)N
InChI:   InChI=1/C8H11N3/c1-6-2-4-7(5-3-6)11-8(9)10/h2-5H,1H3,(H4,9,10,11)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-40.3973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.205 g/mol  logS: -2.18447  SlogP: -0.51928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348782  Sterimol/B1: 2.48279  Sterimol/B2: 2.5304  Sterimol/B3: 3.2158
  Sterimol/B4: 4.3215  Sterimol/L: 12.0147 
 
 Surface and Volume Properties
  Accessible surface: 363.599  Positive charged surface: 255.834  Negative charged surface: 107.765  Volume: 158.625
  Hydrophobic surface: 212.699  Hydrophilic surface: 150.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs03780846
PUBCHEM-ZINC06522546