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IBS-ZINC00257638

 MMsINC code: MMs01733852
Type: Neutral
Formula: C10H9N5O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)c1[nH]nc(c1)C
InChI:   InChI=1/C10H9N5O4/c1-6-4-8(13-12-6)10(16)14-11-5-7-2-3-9(19-7)15(17)18/h2-5H,1H3,(H,12,13)(H,14,16)/b11-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.213 g/mol  logS: -3.29356  SlogP: 0.98322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00283621  Sterimol/B1: 2.09817  Sterimol/B2: 2.51196  Sterimol/B3: 4.45454
  Sterimol/B4: 4.4725  Sterimol/L: 17.4381 
 
 Surface and Volume Properties
  Accessible surface: 491.915  Positive charged surface: 240.876  Negative charged surface: 251.039  Volume: 219.5
  Hydrophobic surface: 234.545  Hydrophilic surface: 257.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.