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PUBCHEM-ZINC05133678

 MMsINC code: MMs03208600
Type: Neutral
Formula: C8H12N2O2
SMILES:   O=C1NCC(=O)NC12CCCC2
InChI:   InChI=1/C8H12N2O2/c11-6-5-9-7(12)8(10-6)3-1-2-4-8/h1-5H2,(H,9,12)(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: -1.04044  SlogP: -0.4548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233534  Sterimol/B1: 2.55552  Sterimol/B2: 3.42962  Sterimol/B3: 4.37131
  Sterimol/B4: 4.85438  Sterimol/L: 9.88843 
 
 Surface and Volume Properties
  Accessible surface: 338.578  Positive charged surface: 237.182  Negative charged surface: 101.396  Volume: 156.625
  Hydrophobic surface: 206.681  Hydrophilic surface: 131.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.