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NCID-ZINC04761886

 MMsINC code: MMs02401504
Type: Neutral
Formula: C4H4N4O4
SMILES:   O=C1NC(=O)NC(N)=C1[N+](=O)[O-]
InChI:   InChI=1/C4H4N4O4/c5-2-1(8(11)12)3(9)7-4(10)6-2/h(H4,5,6,7,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.79199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.1 g/mol  logS: -1.28543  SlogP: -1.7697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000683741  Sterimol/B1: 2.097  Sterimol/B2: 2.09888  Sterimol/B3: 3.7668
  Sterimol/B4: 4.44068  Sterimol/L: 9.49033 
 
 Surface and Volume Properties
  Accessible surface: 295.061  Positive charged surface: 146.446  Negative charged surface: 148.615  Volume: 118.875
  Hydrophobic surface: 0  Hydrophilic surface: 295.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.