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KEYORGANICS-ZINC01402354

 MMsINC code: MMs02107392
Type: Neutral
Formula: C13H12N5+
SMILES:   [nH+]1ccn(c1)-c1ccc(cc1)-c1nc(ncc1)N
InChI:   InChI=1/C13H11N5/c14-13-16-6-5-12(17-13)10-1-3-11(4-2-10)18-8-7-15-9-18/h1-9H,(H2,14,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.274 g/mol  logS: -3.30324  SlogP: 1.3306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00881901  Sterimol/B1: 2.11063  Sterimol/B2: 2.76011  Sterimol/B3: 3.12499
  Sterimol/B4: 4.88317  Sterimol/L: 15.4241 
 
 Surface and Volume Properties
  Accessible surface: 467.357  Positive charged surface: 355.055  Negative charged surface: 107.16  Volume: 232.5
  Hydrophobic surface: 242.374  Hydrophilic surface: 224.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02107393
KEYORGANICS-ZINC01402354