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ASINEX-ZINC00064838

 MMsINC code: MMs00067866
Type: Neutral
Formula: C12H13N3O2
SMILES:   OC(=O)C(Nc1ncnc2c1cccc2)CC
InChI:   InChI=1/C12H13N3O2/c1-2-9(12(16)17)15-11-8-5-3-4-6-10(8)13-7-14-11/h3-7,9H,2H2,1H3,(H,16,17)(H,13,14,15)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -2.76696  SlogP: 1.9049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130913  Sterimol/B1: 2.35912  Sterimol/B2: 2.41116  Sterimol/B3: 5.19748
  Sterimol/B4: 6.59643  Sterimol/L: 12.3623 
 
 Surface and Volume Properties
  Accessible surface: 445.56  Positive charged surface: 280.407  Negative charged surface: 159.444  Volume: 217.25
  Hydrophobic surface: 271.574  Hydrophilic surface: 173.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00067867
ASINEX-ZINC00064838