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FDA-ZINC03830222

 MMsINC code: MMs01726008
Type: Tautomer
Formula: C9H11N3O4
SMILES:   O1C2N3C=CC(N=C3OC2C(O)C1CO)=N
InChI:   InChI=1/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/b10-5+/t4-,6+,7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.204 g/mol  logS: -0.75416  SlogP: -1.37413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865386  Sterimol/B1: 2.94964  Sterimol/B2: 3.10119  Sterimol/B3: 3.47235
  Sterimol/B4: 4.433  Sterimol/L: 12.6239 
 
 Surface and Volume Properties
  Accessible surface: 401.583  Positive charged surface: 266.777  Negative charged surface: 134.806  Volume: 187.75
  Hydrophobic surface: 184.056  Hydrophilic surface: 217.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs01726007
FDA-ZINC03830222