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ASINEX-ZINC00166034

 MMsINC code: MMs00083399
Type: Neutral
Formula: C9H11N3O2
SMILES:   O=C1n2nc(cc2NC(=C1)COC)C
InChI:   InChI=1/C9H11N3O2/c1-6-3-8-10-7(5-14-2)4-9(13)12(8)11-6/h3-4,10H,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.206 g/mol  logS: -1.3862  SlogP: 0.78752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166081  Sterimol/B1: 2.37604  Sterimol/B2: 2.51193  Sterimol/B3: 3.36903
  Sterimol/B4: 4.89219  Sterimol/L: 13.8629 
 
 Surface and Volume Properties
  Accessible surface: 401.177  Positive charged surface: 265.703  Negative charged surface: 135.474  Volume: 179.125
  Hydrophobic surface: 303.957  Hydrophilic surface: 97.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.