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MAYBRIDGE-ZINC03898526

 MMsINC code: MMs02162401
Type: Neutral
Formula: C5H5N3O4
SMILES:   O=C1NC(=O)NC(C)=C1[N+](=O)[O-]
InChI:   InChI=1/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.112 g/mol  logS: -1.54547  SlogP: -0.666  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0284556  Sterimol/B1: 2.09097  Sterimol/B2: 2.50648  Sterimol/B3: 2.51695
  Sterimol/B4: 5.84091  Sterimol/L: 8.9607 
 
 Surface and Volume Properties
  Accessible surface: 307.226  Positive charged surface: 143.895  Negative charged surface: 163.331  Volume: 126.25
  Hydrophobic surface: 76.4737  Hydrophilic surface: 230.7523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.