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PUBCHEM-ZINC05424377

 MMsINC code: MMs03265937
Type: Neutral
Formula: C7H10N4O4
SMILES:   O(CC)C(=O)Nc1ncc([N+](=O)[O-])n1C
InChI:   InChI=1/C7H10N4O4/c1-3-15-7(12)9-6-8-4-5(10(6)2)11(13)14/h4H,3H2,1-2H3,(H,8,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.181 g/mol  logS: -2.19246  SlogP: 1.2559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159786  Sterimol/B1: 2.37898  Sterimol/B2: 2.50658  Sterimol/B3: 3.44251
  Sterimol/B4: 4.63048  Sterimol/L: 14.5457 
 
 Surface and Volume Properties
  Accessible surface: 412.988  Positive charged surface: 267.793  Negative charged surface: 145.195  Volume: 180.875
  Hydrophobic surface: 231.641  Hydrophilic surface: 181.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.