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IFLAB-ZINC01718799

 MMsINC code: MMs01985276
Type: Neutral
Formula: C6H4N4O3
SMILES:   O=C1N(O)C(=O)Nc2nccnc12
InChI:   InChI=1/C6H4N4O3/c11-5-3-4(8-2-1-7-3)9-6(12)10(5)13/h1-2,13H,(H,8,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.123 g/mol  logS: 0.31081  SlogP: -0.1465  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.49446e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09885  Sterimol/B3: 3.45061
  Sterimol/B4: 4.54071  Sterimol/L: 10.5529 
 
 Surface and Volume Properties
  Accessible surface: 312.006  Positive charged surface: 199.024  Negative charged surface: 112.982  Volume: 136.375
  Hydrophobic surface: 98.3043  Hydrophilic surface: 213.7017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.