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ASINEX-ZINC04992655

 MMsINC code: MMs00424784
Type: Tautomer
Formula: C12H17N3+2
SMILES:   [nH+]1c2c([nH]c1C1CC[NH2+]CC1)cccc2
InChI:   InChI=1/C12H15N3/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,15)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.289 g/mol  logS: -1.81653  SlogP: 0.4228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942291  Sterimol/B1: 3.16117  Sterimol/B2: 3.63456  Sterimol/B3: 3.63959
  Sterimol/B4: 4.8342  Sterimol/L: 13.6144 
 
 Surface and Volume Properties
  Accessible surface: 435.078  Positive charged surface: 340.849  Negative charged surface: 94.2284  Volume: 213.875
  Hydrophobic surface: 317.378  Hydrophilic surface: 117.7
 
 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:


MMs00424783
ASINEX-ZINC04992655