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ASINEX-ZINC04244867

 MMsINC code: MMs00321464
Type: Neutral
Formula: C10H12N3+
SMILES:   [nH+]1ccn(c1C)-c1ccc(N)cc1
InChI:   InChI=1/C10H11N3/c1-8-12-6-7-13(8)10-4-2-9(11)3-5-10/h2-7H,11H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.227 g/mol  logS: -1.39575  SlogP: 1.18202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421996  Sterimol/B1: 2.1035  Sterimol/B2: 2.1813  Sterimol/B3: 3.20532
  Sterimol/B4: 5.9393  Sterimol/L: 11.9142 
 
 Surface and Volume Properties
  Accessible surface: 379.857  Positive charged surface: 284.324  Negative charged surface: 95.5336  Volume: 183.375
  Hydrophobic surface: 230.061  Hydrophilic surface: 149.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00321465
ASINEX-ZINC04244867