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NANOSIN-ZINC00484617

 MMsINC code: MMs02192790
Type: Neutral
Formula: C7H10N2O4
SMILES:   O=C1N(CO)C(=O)N(C=C1C)CO
InChI:   InChI=1/C7H10N2O4/c1-5-2-8(3-10)7(13)9(4-11)6(5)12/h2,10-11H,3-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.167 g/mol  logS: 0.77606  SlogP: -0.946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855468  Sterimol/B1: 1.969  Sterimol/B2: 2.48807  Sterimol/B3: 2.77254
  Sterimol/B4: 7.17592  Sterimol/L: 10.3282 
 
 Surface and Volume Properties
  Accessible surface: 363.907  Positive charged surface: 241.65  Negative charged surface: 122.257  Volume: 160
  Hydrophobic surface: 172.356  Hydrophilic surface: 191.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.