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NCID-ZINC04517308

 MMsINC code: MMs02388880
Type: Neutral
Formula: C11H13N3O6
SMILES:   OC(=O)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C
InChI:   InChI=1/C11H13N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=109.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.24 g/mol  logS: -3.48839  SlogP: 2.0241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780767  Sterimol/B1: 2.21699  Sterimol/B2: 3.3018  Sterimol/B3: 4.7811
  Sterimol/B4: 5.88424  Sterimol/L: 13.914 
 
 Surface and Volume Properties
  Accessible surface: 459.354  Positive charged surface: 203.989  Negative charged surface: 255.365  Volume: 234.125
  Hydrophobic surface: 199.467  Hydrophilic surface: 259.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02388881
NCID-ZINC04517308