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PUBCHEM-ZINC05544008

 MMsINC code: MMs03302982
Type: Neutral
Formula: C11H17N3O7
SMILES:   O1C(Cn2cc([N+](=O)[O-])nc2C)C(O)C(O)C(O)C1OC
InChI:   InChI=1/C11H17N3O7/c1-5-12-7(14(18)19)4-13(5)3-6-8(15)9(16)10(17)11(20-2)21-6/h4,6,8-11,15-17H,3H2,1-2H3/t6-,8+,9+,10+,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.271 g/mol  logS: -0.68412  SlogP: -1.17988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162521  Sterimol/B1: 2.1755  Sterimol/B2: 2.38298  Sterimol/B3: 4.85994
  Sterimol/B4: 8.39072  Sterimol/L: 13.792 
 
 Surface and Volume Properties
  Accessible surface: 497.245  Positive charged surface: 328.57  Negative charged surface: 168.675  Volume: 254.625
  Hydrophobic surface: 255.923  Hydrophilic surface: 241.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.