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MDPI-ZINC03852434

 MMsINC code: MMs02183876
Type: Neutral
Formula: C10H6N4O6
SMILES:   OC(=O)c1cn(nc1)-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C10H6N4O6/c15-10(16)6-4-11-12(5-6)8-2-1-7(13(17)18)3-9(8)14(19)20/h1-5H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.18 g/mol  logS: -3.08865  SlogP: 1.3869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00524125  Sterimol/B1: 2.44948  Sterimol/B2: 2.48694  Sterimol/B3: 2.75849
  Sterimol/B4: 6.60202  Sterimol/L: 14.9106 
 
 Surface and Volume Properties
  Accessible surface: 439.969  Positive charged surface: 166.397  Negative charged surface: 273.571  Volume: 210
  Hydrophobic surface: 168.877  Hydrophilic surface: 271.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02183877
MDPI-ZINC03852434