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ASINEX-ZINC00241331

 MMsINC code: MMs00097269
Type: Neutral
Formula: C9H10N3+
SMILES:   [nH+]1c2c(n3CCNc13)cccc2
InChI:   InChI=1/C9H9N3/c1-2-4-8-7(3-1)11-9-10-5-6-12(8)9/h1-4H,5-6H2,(H,10,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.2 g/mol  logS: -2.22124  SlogP: 1.1473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243203  Sterimol/B1: 2.38503  Sterimol/B2: 2.38602  Sterimol/B3: 3.83028
  Sterimol/B4: 4.1964  Sterimol/L: 11.001 
 
 Surface and Volume Properties
  Accessible surface: 347.699  Positive charged surface: 267.485  Negative charged surface: 80.2137  Volume: 160.875
  Hydrophobic surface: 247.658  Hydrophilic surface: 100.041
 
 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


MMs00097270
ASINEX-ZINC00241331