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PUBCHEM-ZINC01444865

 MMsINC code: MMs02806284
Type: Ionized
Formula: C9H13N2+
SMILES:   [NH2+]=C(N)c1ccccc1CC
InChI:   InChI=1/C9H12N2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3,(H3,10,11)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.217 g/mol  logS: -2.80251  SlogP: -0.28663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251595  Sterimol/B1: 2.22024  Sterimol/B2: 2.56974  Sterimol/B3: 4.08211
  Sterimol/B4: 6.39573  Sterimol/L: 9.39141 
 
 Surface and Volume Properties
  Accessible surface: 355.089  Positive charged surface: 250.686  Negative charged surface: 104.403  Volume: 165.75
  Hydrophobic surface: 224.4  Hydrophilic surface: 130.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02806283
PUBCHEM-ZINC01444865