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IFLAB-ZINC04317852

 MMsINC code: MMs02040782
Type: Neutral
Formula: C15H13N6+
SMILES:   [nH+]1c2c([nH]c1-c1nnnn1-c1ccccc1C)cccc2
InChI:   InChI=1/C15H12N6/c1-10-6-2-5-9-13(10)21-15(18-19-20-21)14-16-11-7-3-4-8-12(11)17-14/h2-9H,1H3,(H,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.311 g/mol  logS: -4.55405  SlogP: 1.93312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747403  Sterimol/B1: 2.22611  Sterimol/B2: 4.4947  Sterimol/B3: 4.74472
  Sterimol/B4: 5.64259  Sterimol/L: 14.076 
 
 Surface and Volume Properties
  Accessible surface: 489.603  Positive charged surface: 262.055  Negative charged surface: 193.286  Volume: 261
  Hydrophobic surface: 403.978  Hydrophilic surface: 85.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02040783
IFLAB-ZINC04317852