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NCID-ZINC01607732

 MMsINC code: MMs02259403
Type: Neutral
Formula: C9H7N3O3
SMILES:   O=C(N)c1cn2c(C=CC=C2)c1[N+](=O)[O-]
InChI:   InChI=1/C9H7N3O3/c10-9(13)6-5-11-4-2-1-3-7(11)8(6)12(14)15/h1-5H,(H2,10,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.173 g/mol  logS: -1.81817  SlogP: 0.9927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185263  Sterimol/B1: 2.94956  Sterimol/B2: 2.95157  Sterimol/B3: 4.52802
  Sterimol/B4: 4.53416  Sterimol/L: 11.5186 
 
 Surface and Volume Properties
  Accessible surface: 381.433  Positive charged surface: 158.672  Negative charged surface: 222.761  Volume: 175.625
  Hydrophobic surface: 183.796  Hydrophilic surface: 197.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.