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PUBCHEM-ZINC03627742

 MMsINC code: MMs03026381
Type: Neutral
Formula: C9H14N2O2
SMILES:   O=C1NC(=O)NC(C)=C1CCCC
InChI:   InChI=1/C9H14N2O2/c1-3-4-5-7-6(2)10-9(13)11-8(7)12/h3-5H2,1-2H3,(H2,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.9532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.223 g/mol  logS: -2.28182  SlogP: 1.29  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098822  Sterimol/B1: 2.27684  Sterimol/B2: 4.02243  Sterimol/B3: 4.03242
  Sterimol/B4: 4.52204  Sterimol/L: 12.7214 
 
 Surface and Volume Properties
  Accessible surface: 386.53  Positive charged surface: 251.437  Negative charged surface: 135.094  Volume: 177.625
  Hydrophobic surface: 214.48  Hydrophilic surface: 172.05
 
 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.