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ASINEX-ZINC00577539

 MMsINC code: MMs00140213
Type: Neutral
Formula: C9H12N3+
SMILES:   [nH+]1c2cc(N)ccc2n(C)c1C
InChI:   InChI=1/C9H11N3/c1-6-11-8-5-7(10)3-4-9(8)12(6)2/h3-5H,10H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.216 g/mol  logS: -1.38737  SlogP: 1.24222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194142  Sterimol/B1: 2.43814  Sterimol/B2: 2.48544  Sterimol/B3: 2.66614
  Sterimol/B4: 5.28092  Sterimol/L: 11.2793 
 
 Surface and Volume Properties
  Accessible surface: 365.267  Positive charged surface: 276.311  Negative charged surface: 88.9554  Volume: 169.25
  Hydrophobic surface: 232.171  Hydrophilic surface: 133.096
 
 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


MMs00140214
ASINEX-ZINC00577539