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PUBCHEM-ZINC01589047

 MMsINC code: MMs02815524
Type: Neutral
Formula: C11H14N6O5
SMILES:   OC(Cn1cc([N+](=O)[O-])nc1C)Cn1cc([N+](=O)[O-])nc1C
InChI:   InChI=1/C11H14N6O5/c1-7-12-10(16(19)20)5-14(7)3-9(18)4-15-6-11(17(21)22)13-8(15)2/h5-6,9,18H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.27 g/mol  logS: -2.1607  SlogP: 1.10674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103293  Sterimol/B1: 2.13636  Sterimol/B2: 3.48369  Sterimol/B3: 3.80728
  Sterimol/B4: 7.3329  Sterimol/L: 15.846 
 
 Surface and Volume Properties
  Accessible surface: 517.461  Positive charged surface: 243.071  Negative charged surface: 274.39  Volume: 257.75
  Hydrophobic surface: 238.948  Hydrophilic surface: 278.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.