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ASINEX-ZINC04385482

 MMsINC code: MMs00330182
Type: Tautomer
Formula: C11H17N3+2
SMILES:   [nH+]1c2cc(ccc2[nH]c1CCC[NH3+])C
InChI:   InChI=1/C11H15N3/c1-8-4-5-9-10(7-8)14-11(13-9)3-2-6-12/h4-5,7H,2-3,6,12H2,1H3,(H,13,14)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.278 g/mol  logS: -1.9897  SlogP: 0.46489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492806  Sterimol/B1: 2.61661  Sterimol/B2: 2.67606  Sterimol/B3: 3.61224
  Sterimol/B4: 5.30525  Sterimol/L: 14.8126 
 
 Surface and Volume Properties
  Accessible surface: 443.013  Positive charged surface: 353.488  Negative charged surface: 89.5249  Volume: 206.375
  Hydrophobic surface: 289.85  Hydrophilic surface: 153.163
 
 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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Parent related molecule:


MMs00330181
ASINEX-ZINC04385482