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PUBCHEM-ZINC05900780

 MMsINC code: MMs03435961
Type: Neutral
Formula: C10H12N2O4
SMILES:   O=C1NC(=O)NC=C1\C=C(\C(OCC)=O)/C
InChI:   InChI=1/C10H12N2O4/c1-3-16-9(14)6(2)4-7-5-11-10(15)12-8(7)13/h4-5H,3H2,1-2H3,(H2,11,12,13,15)/b6-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -1.68079  SlogP: 0.2191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115142  Sterimol/B1: 2.64455  Sterimol/B2: 3.15461  Sterimol/B3: 4.09141
  Sterimol/B4: 6.55493  Sterimol/L: 12.275 
 
 Surface and Volume Properties
  Accessible surface: 434.873  Positive charged surface: 282.081  Negative charged surface: 152.793  Volume: 202.25
  Hydrophobic surface: 250.93  Hydrophilic surface: 183.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.