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PUBCHEM-ZINC05416653

 MMsINC code: MMs03262267
Type: Neutral
Formula: C7H10N2O3
SMILES:   O1C(=O)C(N=C1C)(NC(=O)C)C
InChI:   InChI=1/C7H10N2O3/c1-4(10)8-7(3)6(11)12-5(2)9-7/h1-3H3,(H,8,10)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.168 g/mol  logS: -1.5203  SlogP: -0.1861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132002  Sterimol/B1: 2.57345  Sterimol/B2: 3.02047  Sterimol/B3: 4.17933
  Sterimol/B4: 4.8683  Sterimol/L: 11.4235 
 
 Surface and Volume Properties
  Accessible surface: 356.231  Positive charged surface: 217.836  Negative charged surface: 138.395  Volume: 155.875
  Hydrophobic surface: 220.055  Hydrophilic surface: 136.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.