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NANOSIN-ZINC00176910

 MMsINC code: MMs02190238
Type: Neutral
Formula: C13H11N3O6
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C=C1C(=O)N(C)C(=O)N(C)C1=O
InChI:   InChI=1/C13H11N3O6/c1-14-11(17)9(12(18)15(2)13(14)19)5-3-4-8-6-7-10(22-8)16(20)21/h3-7H,1-2H3/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.246 g/mol  logS: -3.958  SlogP: 1.1778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00923201  Sterimol/B1: 2.38344  Sterimol/B2: 2.83465  Sterimol/B3: 3.13317
  Sterimol/B4: 6.02072  Sterimol/L: 15.8169 
 
 Surface and Volume Properties
  Accessible surface: 512.592  Positive charged surface: 286.371  Negative charged surface: 226.22  Volume: 253.375
  Hydrophobic surface: 309.33  Hydrophilic surface: 203.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.