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AURORAFEINCHEMIE-ZINC06664828

 MMsINC code: MMs00477605
Type: Neutral
Formula: C8H10N4O4
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=CNC(=O)N
InChI:   InChI=1/C8H10N4O4/c1-11-5(13)4(3-10-7(9)15)6(14)12(2)8(11)16/h3H,1-2H3,(H3,9,10,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.1166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.192 g/mol  logS: -0.71775  SlogP: -1.411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152632  Sterimol/B1: 2.39632  Sterimol/B2: 2.43009  Sterimol/B3: 2.61747
  Sterimol/B4: 6.57858  Sterimol/L: 12.5385 
 
 Surface and Volume Properties
  Accessible surface: 399.081  Positive charged surface: 280.396  Negative charged surface: 118.686  Volume: 188.75
  Hydrophobic surface: 181.514  Hydrophilic surface: 217.567
 
 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.