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NCID-ZINC01697353

 MMsINC code: MMs02327949
Type: Neutral
Formula: C11H13N3O7
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(OC(COC(=O)C)C)=O
InChI:   InChI=1/C11H13N3O7/c1-7(6-19-8(2)15)20-11(16)13-12-5-9-3-4-10(21-9)14(17)18/h3-5,7H,6H2,1-2H3,(H,13,16)/b12-5+/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.239 g/mol  logS: -3.44287  SlogP: 1.1995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497334  Sterimol/B1: 2.04437  Sterimol/B2: 3.99051  Sterimol/B3: 4.57737
  Sterimol/B4: 7.23102  Sterimol/L: 13.6719 
 
 Surface and Volume Properties
  Accessible surface: 552.514  Positive charged surface: 305.292  Negative charged surface: 247.222  Volume: 252.875
  Hydrophobic surface: 284.418  Hydrophilic surface: 268.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.