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PUBCHEM-ZINC06545684

 MMsINC code: MMs03789112
Type: Neutral
Formula: C12H13N3O6
SMILES:   OC(=O)C1N(CCC1)c1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C
InChI:   InChI=1/C12H13N3O6/c1-7-5-9(14(18)19)11(10(6-7)15(20)21)13-4-2-3-8(13)12(16)17/h5-6,8H,2-4H2,1H3,(H,16,17)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=310.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.251 g/mol  logS: -3.91489  SlogP: 1.86482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178155  Sterimol/B1: 2.90144  Sterimol/B2: 4.09514  Sterimol/B3: 4.25522
  Sterimol/B4: 6.13918  Sterimol/L: 11.7699 
 
 Surface and Volume Properties
  Accessible surface: 429.065  Positive charged surface: 237.476  Negative charged surface: 191.589  Volume: 235.875
  Hydrophobic surface: 256.074  Hydrophilic surface: 172.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03789113
PUBCHEM-ZINC06545684