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CHEMSTAR-ZINC04015138

 MMsINC code: MMs01086734
Type: Neutral
Formula: C10H15N2+
SMILES:   [NH+](=C(/NC)\c1ccc(cc1)C)/C
InChI:   InChI=1/C10H14N2/c1-8-4-6-9(7-5-8)10(11-2)12-3/h4-7H,1-3H3,(H,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -2.07531  SlogP: -0.32858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141298  Sterimol/B1: 3.63027  Sterimol/B2: 3.63759  Sterimol/B3: 3.74792
  Sterimol/B4: 4.91531  Sterimol/L: 11.7809 
 
 Surface and Volume Properties
  Accessible surface: 397.458  Positive charged surface: 321.6  Negative charged surface: 75.8573  Volume: 184.875
  Hydrophobic surface: 308.656  Hydrophilic surface: 88.802
 
 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


MMs01086735
CHEMSTAR-ZINC04015138