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NCID-ZINC01705807

 MMsINC code: MMs02334283
Type: Neutral
Formula: C12H17N3+2
SMILES:   [nH+]1ccn(c1)C[NH+](Cc1ccccc1)C
InChI:   InChI=1/C12H15N3/c1-14(11-15-8-7-13-10-15)9-12-5-3-2-4-6-12/h2-8,10H,9,11H2,1H3/p+2

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Potential Energy
Epot(MMFF94)=22.2906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.289 g/mol  logS: -1.20562  SlogP: 0.5074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903293  Sterimol/B1: 2.07409  Sterimol/B2: 2.55009  Sterimol/B3: 4.58214
  Sterimol/B4: 5.45132  Sterimol/L: 13.7158 
 
 Surface and Volume Properties
  Accessible surface: 438.824  Positive charged surface: 357.23  Negative charged surface: 81.5935  Volume: 223.75
  Hydrophobic surface: 313.289  Hydrophilic surface: 125.535
 
 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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Ions/Tautomers related molecules


MMs02334284
NCID-ZINC01705807