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PUBCHEM-ZINC05416639

 MMsINC code: MMs03262259
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.065 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: 0.132048  Sterimol/B1: 2.50429  Sterimol/B2: 3.01803  Sterimol/B3: 4.18106
  Sterimol/B4: 4.86702  Sterimol/L: 11.4179 
 
 Surface and Volume Properties
  Accessible surface: 357.113  Positive charged surface: 217.986  Negative charged surface: 139.126  Volume: 155
  Hydrophobic surface: 221.468  Hydrophilic surface: 135.645
 
 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.