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ASINEX-ZINC04384398

 MMsINC code: MMs00329095
Type: Neutral
Formula: C8H10N2O2
SMILES:   O(CCc1ncc(cn1)C=O)C
InChI:   InChI=1/C8H10N2O2/c1-12-3-2-8-9-4-7(6-11)5-10-8/h4-6H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -0.30334  SlogP: 0.47797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0714894  Sterimol/B1: 2.11337  Sterimol/B2: 3.6048  Sterimol/B3: 3.66802
  Sterimol/B4: 3.91172  Sterimol/L: 13.4407 
 
 Surface and Volume Properties
  Accessible surface: 375.697  Positive charged surface: 306.422  Negative charged surface: 69.2754  Volume: 163
  Hydrophobic surface: 275.763  Hydrophilic surface: 99.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.