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PUBCHEM-ZINC00335460

 MMsINC code: MMs02657648
Type: Neutral
Formula: C8H12N2O3
SMILES:   O=C1N(C)C(=O)N(C)C(C)=C1CO
InChI:   InChI=1/C8H12N2O3/c1-5-6(4-11)7(12)10(3)8(13)9(5)2/h11H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.59381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.195 g/mol  logS: -0.31428  SlogP: -0.2235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716798  Sterimol/B1: 2.58586  Sterimol/B2: 2.69286  Sterimol/B3: 3.63165
  Sterimol/B4: 5.7379  Sterimol/L: 9.56619 
 
 Surface and Volume Properties
  Accessible surface: 364.613  Positive charged surface: 277.095  Negative charged surface: 87.5186  Volume: 169.625
  Hydrophobic surface: 241.389  Hydrophilic surface: 123.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.