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PUBCHEM-ZINC00967237

 MMsINC code: MMs02745986
Type: Neutral
Formula: C6H8N4O3
SMILES:   O=C1NC(=O)NC(N)=C1NC(=O)C
InChI:   InChI=1/C6H8N4O3/c1-2(11)8-3-4(7)9-6(13)10-5(3)12/h1H3,(H,8,11)(H4,7,9,10,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.155 g/mol  logS: -0.70465  SlogP: -1.9103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466732  Sterimol/B1: 2.58643  Sterimol/B2: 2.97079  Sterimol/B3: 3.89026
  Sterimol/B4: 4.46804  Sterimol/L: 11.4023 
 
 Surface and Volume Properties
  Accessible surface: 346.917  Positive charged surface: 216.219  Negative charged surface: 130.698  Volume: 148.25
  Hydrophobic surface: 89.3931  Hydrophilic surface: 257.5239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.