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PUBCHEM-ZINC06548001

 MMsINC code: MMs03791151
Type: Neutral
Formula: C10H11N3O7
SMILES:   OC(=O)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCO
InChI:   InChI=1/C10H11N3O7/c14-4-3-8(10(15)16)11-7-2-1-6(12(17)18)5-9(7)13(19)20/h1-2,5,8,11,14H,3-4H2,(H,15,16)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=96.7161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.212 g/mol  logS: -2.75687  SlogP: 0.7505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169224  Sterimol/B1: 2.71074  Sterimol/B2: 3.57059  Sterimol/B3: 4.93823
  Sterimol/B4: 6.2525  Sterimol/L: 13.4993 
 
 Surface and Volume Properties
  Accessible surface: 464.818  Positive charged surface: 209.61  Negative charged surface: 255.208  Volume: 223.875
  Hydrophobic surface: 173.221  Hydrophilic surface: 291.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03791152
PUBCHEM-ZINC06548001