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CHEMBLOCK-ZINC03877614

 MMsINC code: MMs00540601
Type: Neutral
Formula: C10H11N3O6
SMILES:   OC(=O)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC
InChI:   InChI=1/C10H11N3O6/c1-2-7(10(14)15)11-8-4-3-6(12(16)17)5-9(8)13(18)19/h3-5,7,11H,2H2,1H3,(H,14,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=93.7262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.213 g/mol  logS: -3.28662  SlogP: 1.7781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131879  Sterimol/B1: 2.38425  Sterimol/B2: 3.59675  Sterimol/B3: 5.22576
  Sterimol/B4: 5.67601  Sterimol/L: 12.735 
 
 Surface and Volume Properties
  Accessible surface: 443.017  Positive charged surface: 188.932  Negative charged surface: 254.085  Volume: 217.375
  Hydrophobic surface: 181.194  Hydrophilic surface: 261.823
 
 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


MMs00540602
CHEMBLOCK-ZINC03877614