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NCID-ZINC01689621

 MMsINC code: MMs02322093
Type: Neutral
Formula: C5H5N3O2
SMILES:   O=C1N=C(C=CN1)\C=N/O
InChI:   InChI=1/C5H5N3O2/c9-5-6-2-1-4(8-5)3-7-10/h1-3,10H,(H,6,8,9)/b7-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.10488e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.114 g/mol  logS: -0.51437  SlogP: 0.1243  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.92176e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09773  Sterimol/B3: 2.52039
  Sterimol/B4: 5.51945  Sterimol/L: 10.4667 
 
 Surface and Volume Properties
  Accessible surface: 300.859  Positive charged surface: 166.835  Negative charged surface: 134.024  Volume: 118.5
  Hydrophobic surface: 97.4963  Hydrophilic surface: 203.3627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.