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SPECS-ZINC04471921

 MMsINC code: MMs03938800
Type: Neutral
Formula: C9H12N2O4
SMILES:   Oc1c(C(OCC)=O)c([nH]c1\C=N/O)C
InChI:   InChI=1/C9H12N2O4/c1-3-15-9(13)7-5(2)11-6(4-10-14)8(7)12/h4,11-12,14H,3H2,1-2H3/b10-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -0.46273  SlogP: 1.01352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690328  Sterimol/B1: 2.101  Sterimol/B2: 4.04288  Sterimol/B3: 4.68792
  Sterimol/B4: 4.8532  Sterimol/L: 13.89 
 
 Surface and Volume Properties
  Accessible surface: 435.501  Positive charged surface: 285.204  Negative charged surface: 150.296  Volume: 193.375
  Hydrophobic surface: 212.215  Hydrophilic surface: 223.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.