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MAYBRIDGE-ZINC02164807

 MMsINC code: MMs02159457
Type: Neutral
Formula: C10H11N3O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1\C=C/N(C)C
InChI:   InChI=1/C10H11N3O4/c1-11(2)6-5-8-3-4-9(12(14)15)7-10(8)13(16)17/h3-7H,1-2H3/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.215 g/mol  logS: -3.10936  SlogP: 2.0353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176305  Sterimol/B1: 2.45345  Sterimol/B2: 2.98942  Sterimol/B3: 4.13028
  Sterimol/B4: 5.11608  Sterimol/L: 13.8457 
 
 Surface and Volume Properties
  Accessible surface: 430.577  Positive charged surface: 219.364  Negative charged surface: 211.213  Volume: 206
  Hydrophobic surface: 280.375  Hydrophilic surface: 150.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.