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NCID-ZINC01706263

 MMsINC code: MMs02334626
Type: Tautomer
Formula: C8H9N3
SMILES:   [nH]1c2c(nc1N)cc(cc2)C
InChI:   InChI=1/C8H9N3/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H3,9,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.181 g/mol  logS: -2.60112  SlogP: 1.45352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111013  Sterimol/B1: 2.10316  Sterimol/B2: 2.51222  Sterimol/B3: 2.97683
  Sterimol/B4: 4.84356  Sterimol/L: 11.371 
 
 Surface and Volume Properties
  Accessible surface: 340.264  Positive charged surface: 220.559  Negative charged surface: 119.705  Volume: 144.875
  Hydrophobic surface: 204.547  Hydrophilic surface: 135.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02334625
NCID-ZINC01706263