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CHEMBRIDGE-ZINC00439122

 MMsINC code: MMs00615462
Type: Neutral
Formula: C12H14N3+
SMILES:   [nH+]1c2n(cc1C)-c1c(N2CC)cccc1
InChI:   InChI=1/C12H13N3/c1-3-14-10-6-4-5-7-11(10)15-8-9(2)13-12(14)15/h4-8H,3H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.265 g/mol  logS: -3.03069  SlogP: 2.07122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388435  Sterimol/B1: 2.17125  Sterimol/B2: 2.42922  Sterimol/B3: 3.1496
  Sterimol/B4: 8.33517  Sterimol/L: 12.253 
 
 Surface and Volume Properties
  Accessible surface: 416.285  Positive charged surface: 299.782  Negative charged surface: 116.503  Volume: 209.125
  Hydrophobic surface: 334.189  Hydrophilic surface: 82.096
 
 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


MMs00615463
CHEMBRIDGE-ZINC00439122