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PUBCHEM-ZINC05544011

 MMsINC code: MMs03302983
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+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.32 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: 0.258438  Sterimol/B1: 2.17541  Sterimol/B2: 4.25315  Sterimol/B3: 5.28302
  Sterimol/B4: 6.65907  Sterimol/L: 13.5114 
 
 Surface and Volume Properties
  Accessible surface: 490.627  Positive charged surface: 318.475  Negative charged surface: 172.152  Volume: 255.5
  Hydrophobic surface: 242.136  Hydrophilic surface: 248.491
 
 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.