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KEYORGANICS-ZINC01402339

 MMsINC code: MMs02107380
Type: Neutral
Formula: C12H11N4+
SMILES:   [nH+]1ccn(c1)-c1ccc(cc1)-c1n[nH]cc1
InChI:   InChI=1/C12H10N4/c1-3-11(16-8-7-13-9-16)4-2-10(1)12-5-6-14-15-12/h1-9H,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.248 g/mol  logS: -2.5138  SlogP: 1.6815  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.54168e-07  Sterimol/B1: 2.09775  Sterimol/B2: 2.09998  Sterimol/B3: 2.44793
  Sterimol/B4: 4.88937  Sterimol/L: 14.9717 
 
 Surface and Volume Properties
  Accessible surface: 422.63  Positive charged surface: 297.595  Negative charged surface: 125.035  Volume: 212.125
  Hydrophobic surface: 218.395  Hydrophilic surface: 204.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02107381
KEYORGANICS-ZINC01402339