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NCID-ZINC04517239

 MMsINC code: MMs02388866
Type: Neutral
Formula: C12H15N3O6
SMILES:   OC(=O)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCCC
InChI:   InChI=1/C12H15N3O6/c1-2-3-4-10(12(16)17)13-9-6-5-8(14(18)19)7-11(9)15(20)21/h5-7,10,13H,2-4H2,1H3,(H,16,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=93.3957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.267 g/mol  logS: -4.31706  SlogP: 2.5583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129975  Sterimol/B1: 2.30297  Sterimol/B2: 2.73482  Sterimol/B3: 5.52879
  Sterimol/B4: 7.81027  Sterimol/L: 14.7063 
 
 Surface and Volume Properties
  Accessible surface: 504.259  Positive charged surface: 243.167  Negative charged surface: 261.092  Volume: 254.875
  Hydrophobic surface: 241.929  Hydrophilic surface: 262.33
 
 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


MMs02388867
NCID-ZINC04517239