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NCID-ZINC01717901

 MMsINC code: MMs02343314
Type: Neutral
Formula: C11H13N3O7
SMILES:   O(NC(OC(C)(C)C)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C11H13N3O7/c1-11(2,3)20-10(15)12-21-9-5-4-7(13(16)17)6-8(9)14(18)19/h4-6H,1-3H3,(H,12,15)

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Potential Energy
Epot(MMFF94)=84.4632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.239 g/mol  logS: -4.35866  SlogP: 2.3215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548351  Sterimol/B1: 2.52421  Sterimol/B2: 2.69155  Sterimol/B3: 4.40792
  Sterimol/B4: 6.36493  Sterimol/L: 15.721 
 
 Surface and Volume Properties
  Accessible surface: 507.683  Positive charged surface: 235.91  Negative charged surface: 271.772  Volume: 243.75
  Hydrophobic surface: 256.743  Hydrophilic surface: 250.94
 
 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.