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PUBCHEM-ZINC03870697

 MMsINC code: MMs03079807
Type: Neutral
Formula: C9H12N2O4
SMILES:   O1C(C)C(O)CC1N1C=CC(=O)NC1=O
InChI:   InChI=1/C9H12N2O4/c1-5-6(12)4-8(15-5)11-3-2-7(13)10-9(11)14/h2-3,5-6,8,12H,4H2,1H3,(H,10,13,14)/t5-,6+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.26591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -0.80571  SlogP: -0.4523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161367  Sterimol/B1: 2.44158  Sterimol/B2: 2.52542  Sterimol/B3: 4.5248
  Sterimol/B4: 4.75316  Sterimol/L: 12.5354 
 
 Surface and Volume Properties
  Accessible surface: 393.855  Positive charged surface: 247.683  Negative charged surface: 146.172  Volume: 184.125
  Hydrophobic surface: 200.766  Hydrophilic surface: 193.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.