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CHEMBLOCK-ZINC04358707

 MMsINC code: MMs00549151
Type: Neutral
Formula: C9H11N3O5
SMILES:   OC(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C
InChI:   InChI=1/C9H11N3O5/c1-6(13)5-10-8-3-2-7(11(14)15)4-9(8)12(16)17/h2-4,6,10,13H,5H2,1H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=84.5122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.203 g/mol  logS: -2.88647  SlogP: 1.2957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268266  Sterimol/B1: 2.40572  Sterimol/B2: 2.90647  Sterimol/B3: 3.15054
  Sterimol/B4: 6.08482  Sterimol/L: 14.084 
 
 Surface and Volume Properties
  Accessible surface: 432.514  Positive charged surface: 202.151  Negative charged surface: 230.362  Volume: 201.75
  Hydrophobic surface: 200.932  Hydrophilic surface: 231.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.