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ASINEX-ZINC03880895

 MMsINC code: MMs00291562
Type: Neutral
Formula: C10H13N3+2
SMILES:   [nH+]1ccn(c1)-c1ccccc1C[NH3+]
InChI:   InChI=1/C10H11N3/c11-7-9-3-1-2-4-10(9)13-6-5-12-8-13/h1-6,8H,7,11H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.235 g/mol  logS: -1.32311  SlogP: 0.2997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146279  Sterimol/B1: 3.15725  Sterimol/B2: 3.46055  Sterimol/B3: 3.53305
  Sterimol/B4: 6.32555  Sterimol/L: 11.1897 
 
 Surface and Volume Properties
  Accessible surface: 385.75  Positive charged surface: 317.95  Negative charged surface: 67.7997  Volume: 184
  Hydrophobic surface: 218.046  Hydrophilic surface: 167.704
 
 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


MMs00291563
ASINEX-ZINC03880895