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APOLLO-ZINC03884563

 MMsINC code: MMs00056537
Type: Neutral
Formula: C10H11N3O6
SMILES:   OC(=O)C(Nc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C)C
InChI:   InChI=1/C10H11N3O6/c1-5-3-7(12(16)17)9(8(4-5)13(18)19)11-6(2)10(14)15/h3-4,6,11H,1-2H3,(H,14,15)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.213 g/mol  logS: -3.55877  SlogP: 1.69642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837151  Sterimol/B1: 2.88444  Sterimol/B2: 3.48374  Sterimol/B3: 5.22102
  Sterimol/B4: 5.44044  Sterimol/L: 12.9133 
 
 Surface and Volume Properties
  Accessible surface: 426.584  Positive charged surface: 194.506  Negative charged surface: 232.079  Volume: 214.625
  Hydrophobic surface: 195.704  Hydrophilic surface: 230.88
 
 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


MMs00056538
APOLLO-ZINC03884563