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ASINEX-ZINC06677820

 MMsINC code: MMs00442225
Type: Tautomer
Formula: C9H13N3+2
SMILES:   [nH+]1c2cc(ccc2[nH]c1C[NH3+])C
InChI:   InChI=1/C9H11N3/c1-6-2-3-7-8(4-6)12-9(5-10)11-7/h2-4H,5,10H2,1H3,(H,11,12)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.224 g/mol  logS: -1.72646  SlogP: 0.29872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040634  Sterimol/B1: 2.54383  Sterimol/B2: 2.78565  Sterimol/B3: 2.85422
  Sterimol/B4: 5.13831  Sterimol/L: 12.7388 
 
 Surface and Volume Properties
  Accessible surface: 383.832  Positive charged surface: 299.041  Negative charged surface: 84.7907  Volume: 170.875
  Hydrophobic surface: 227.463  Hydrophilic surface: 156.369
 
 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:


MMs00442224
ASINEX-ZINC06677820