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PUBCHEM-ZINC01589282

 MMsINC code: MMs02815542
Type: Neutral
Formula: C8H12N2O2
SMILES:   O(C(=O)CCc1[nH]cnc1)CC
InChI:   InChI=1/C8H12N2O2/c1-2-12-8(11)4-3-7-5-9-6-10-7/h5-6H,2-4H2,1H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.5789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: -0.79435  SlogP: 0.90537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0651952  Sterimol/B1: 2.22749  Sterimol/B2: 2.95453  Sterimol/B3: 3.86767
  Sterimol/B4: 4.03427  Sterimol/L: 14.0195 
 
 Surface and Volume Properties
  Accessible surface: 389.357  Positive charged surface: 307.323  Negative charged surface: 82.0338  Volume: 166.75
  Hydrophobic surface: 278.824  Hydrophilic surface: 110.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02815543
PUBCHEM-ZINC01589282