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PUBCHEM-ZINC00967236

 MMsINC code: MMs02745985
Type: Neutral
Formula: C7H10N4O4
SMILES:   O=C1NC(=O)NC(NC)=C1NC(OC)=O
InChI:   InChI=1/C7H10N4O4/c1-8-4-3(9-7(14)15-2)5(12)11-6(13)10-4/h1-2H3,(H,9,14)(H3,8,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.40342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.181 g/mol  logS: -0.84969  SlogP: -1.4297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543897  Sterimol/B1: 2.5526  Sterimol/B2: 2.75112  Sterimol/B3: 3.07738
  Sterimol/B4: 7.13881  Sterimol/L: 11.9496 
 
 Surface and Volume Properties
  Accessible surface: 394.357  Positive charged surface: 297.65  Negative charged surface: 96.7069  Volume: 178.75
  Hydrophobic surface: 179.922  Hydrophilic surface: 214.435
 
 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.