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ASINEX-ZINC00096070

 MMsINC code: MMs00074099
Type: Tautomer
Formula: C10H11N3
SMILES:   n1c2nc(N)ccc2c(cc1C)C
InChI:   InChI=1/C10H11N3/c1-6-5-7(2)12-10-8(6)3-4-9(11)13-10/h3-5H,1-2H3,(H2,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.219 g/mol  logS: -3.24435  SlogP: 1.82884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019886  Sterimol/B1: 1.969  Sterimol/B2: 2.51169  Sterimol/B3: 2.51749
  Sterimol/B4: 6.96547  Sterimol/L: 11.5003 
 
 Surface and Volume Properties
  Accessible surface: 375.642  Positive charged surface: 237.399  Negative charged surface: 132.932  Volume: 175.75
  Hydrophobic surface: 260.803  Hydrophilic surface: 114.839
 
 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:


MMs00074098
ASINEX-ZINC00096070