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CHEMSTAR-ZINC04014411

 MMsINC code: MMs01086486
Type: Neutral
Formula: C9H13N2+
SMILES:   [NH2+]=C(NC)c1ccc(cc1)C
InChI:   InChI=1/C9H12N2/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6H,1-2H3,(H2,10,11)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.217 g/mol  logS: -2.1813  SlogP: -0.27988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581778  Sterimol/B1: 2.4205  Sterimol/B2: 2.8164  Sterimol/B3: 3.34408
  Sterimol/B4: 3.8766  Sterimol/L: 11.9116 
 
 Surface and Volume Properties
  Accessible surface: 368.746  Positive charged surface: 274.349  Negative charged surface: 94.3974  Volume: 167.125
  Hydrophobic surface: 270.658  Hydrophilic surface: 98.088
 
 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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Ions/Tautomers related molecules


MMs01086487
CHEMSTAR-ZINC04014411