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PUBCHEM-ZINC02037500

MMsINC code: MMs02862004

Type: Neutral
Formula: C13H11N5O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)N\N=C\c1ccccc1
InChI:   InChI=1/C13H11N5O4/c19-13(16-14-8-10-4-2-1-3-5-10)17-15-9-11-6-7-12(22-11)18(20)21/h1-9H,(H2,16,17,19)/b14-8+,15-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.262 g/mol  logS: -4.47167  SlogP: 1.855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00326134  Sterimol/B1: 2.4264  Sterimol/B2: 2.61165  Sterimol/B3: 2.6762
  Sterimol/B4: 6.83163  Sterimol/L: 19.1843 
 
 Surface and Volume Properties
  Accessible surface: 562.649  Positive charged surface: 279.096  Negative charged surface: 283.552  Volume: 264
  Hydrophobic surface: 308.873  Hydrophilic surface: 253.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.