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CHEMSTAR-ZINC00113418

 MMsINC code: MMs01072945
Type: Neutral
Formula: C8H7N3O5
SMILES:   O1CCN(\N=C\c2oc([N+](=O)[O-])cc2)C1=O
InChI:   InChI=1/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.16 g/mol  logS: -2.74298  SlogP: 0.9739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012804  Sterimol/B1: 2.44509  Sterimol/B2: 2.4455  Sterimol/B3: 2.53359
  Sterimol/B4: 6.11364  Sterimol/L: 13.9306 
 
 Surface and Volume Properties
  Accessible surface: 412.48  Positive charged surface: 211.762  Negative charged surface: 200.718  Volume: 179.125
  Hydrophobic surface: 196.208  Hydrophilic surface: 216.272
 
 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


MMs01072946
CHEMSTAR-ZINC00113418