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PUBCHEM-ZINC05566534

 MMsINC code: MMs03308702
Type: Neutral
Formula: C4H5N4O2+
SMILES:   OC=1NC(=O)NCC=1[N+]#N
InChI:   InChI=1/C4H4N4O2/c5-8-2-1-6-4(10)7-3(2)9/h1H2,(H2-,6,7,9,10)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-32.0962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.11 g/mol  logS: -0.06568  SlogP: -0.12062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376615  Sterimol/B1: 2.12248  Sterimol/B2: 2.3651  Sterimol/B3: 2.36601
  Sterimol/B4: 5.40369  Sterimol/L: 9.67677 
 
 Surface and Volume Properties
  Accessible surface: 291.136  Positive charged surface: 161.728  Negative charged surface: 129.408  Volume: 111.5
  Hydrophobic surface: 63.7062  Hydrophilic surface: 227.4298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.