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NCID-ZINC04824533

 MMsINC code: MMs02410289
Type: Neutral
Formula: C12H13N3O8
SMILES:   OC(=O)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(CCC(O)=O)C
InChI:   InChI=1/C12H13N3O8/c1-12(11(18)19,5-4-10(16)17)13-8-3-2-7(14(20)21)6-9(8)15(22)23/h2-3,6,13H,4-5H2,1H3,(H,16,17)(H,18,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=116.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.249 g/mol  logS: -3.16438  SlogP: 1.623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077817  Sterimol/B1: 2.2594  Sterimol/B2: 3.28433  Sterimol/B3: 5.63558
  Sterimol/B4: 6.14972  Sterimol/L: 16.2479 
 
 Surface and Volume Properties
  Accessible surface: 499.038  Positive charged surface: 214.383  Negative charged surface: 284.655  Volume: 257.25
  Hydrophobic surface: 161.142  Hydrophilic surface: 337.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02410290
NCID-ZINC04824533