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NCID-ZINC01715982

 MMsINC code: MMs02341694
Type: Neutral
Formula: C9H7N3O3
SMILES:   O=C(n1nc2c(cc([N+](=O)[O-])cc2)c1)C
InChI:   InChI=1/C9H7N3O3/c1-6(13)11-5-7-4-8(12(14)15)2-3-9(7)10-11/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.173 g/mol  logS: -2.74651  SlogP: 1.6046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00799563  Sterimol/B1: 2.09794  Sterimol/B2: 2.51214  Sterimol/B3: 3.80018
  Sterimol/B4: 4.3338  Sterimol/L: 13.345 
 
 Surface and Volume Properties
  Accessible surface: 384.321  Positive charged surface: 163.897  Negative charged surface: 214.6  Volume: 174.75
  Hydrophobic surface: 216.532  Hydrophilic surface: 167.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.