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ASINEX-ZINC02302668

 MMsINC code: MMs00268320
Type: Neutral
Formula: C11H9N5O5
SMILES:   O=C(Nc1cc([N+](=O)[O-])ccc1)c1nn(cc1[N+](=O)[O-])C
InChI:   InChI=1/C11H9N5O5/c1-14-6-9(16(20)21)10(13-14)11(17)12-7-3-2-4-8(5-7)15(18)19/h2-6H,1H3,(H,12,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.223 g/mol  logS: -3.4183  SlogP: 1.848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224249  Sterimol/B1: 2.43305  Sterimol/B2: 2.60223  Sterimol/B3: 3.04726
  Sterimol/B4: 7.02363  Sterimol/L: 15.0987 
 
 Surface and Volume Properties
  Accessible surface: 482.305  Positive charged surface: 235.653  Negative charged surface: 246.652  Volume: 233.625
  Hydrophobic surface: 252.828  Hydrophilic surface: 229.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.