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ALFAAESAR-ZINC04806502

 MMsINC code: MMs00025088
Type: Tautomer
Formula: C7H7N3
SMILES:   [nH]1cc-2nc(nc-2cc1)C
InChI:   InChI=1/C7H7N3/c1-5-9-6-2-3-8-4-7(6)10-5/h2-4,8H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.154 g/mol  logS: -0.53873  SlogP: 1.21792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152915  Sterimol/B1: 2.09774  Sterimol/B2: 2.51278  Sterimol/B3: 3.94574
  Sterimol/B4: 3.97687  Sterimol/L: 10.3231 
 
 Surface and Volume Properties
  Accessible surface: 311.949  Positive charged surface: 187.351  Negative charged surface: 124.598  Volume: 130.5
  Hydrophobic surface: 239.365  Hydrophilic surface: 72.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00025086
ALFAAESAR-ZINC04806502