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PUBCHEM-ZINC06452765

 MMsINC code: MMs03741444
Type: Neutral
Formula: C4H4N4O4
SMILES:   O=C1NC(=O)NC([N+](=O)[O-])=C1N
InChI:   InChI=1/C4H4N4O4/c5-1-2(8(11)12)6-4(10)7-3(1)9/h5H2,(H2,6,7,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9175 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: 0.000648091  Sterimol/B1: 2.097  Sterimol/B2: 2.10108  Sterimol/B3: 3.60736
  Sterimol/B4: 5.07496  Sterimol/L: 9.27717 
 
 Surface and Volume Properties
  Accessible surface: 296.045  Positive charged surface: 141.593  Negative charged surface: 154.452  Volume: 119.375
  Hydrophobic surface: 9.93829  Hydrophilic surface: 286.10671
 
 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.