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NANOSIN-ZINC04428012

 MMsINC code: MMs02207396
Type: Neutral
Formula: C16H10N4O6
SMILES:   OC(=O)c1ccc(Nc2c3ncccc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChI:   InChI=1/C16H10N4O6/c21-16(22)9-3-5-10(6-4-9)18-15-13(20(25)26)8-12(19(23)24)11-2-1-7-17-14(11)15/h1-8,18H,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.278 g/mol  logS: -5.1436  SlogP: 3.493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161259  Sterimol/B1: 2.42214  Sterimol/B2: 4.12374  Sterimol/B3: 4.30187
  Sterimol/B4: 8.82911  Sterimol/L: 15.0253 
 
 Surface and Volume Properties
  Accessible surface: 535.154  Positive charged surface: 245.013  Negative charged surface: 285.293  Volume: 287.5
  Hydrophobic surface: 272.881  Hydrophilic surface: 262.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02207397
NANOSIN-ZINC04428012