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IBS-ZINC04812555

 MMsINC code: MMs01896125
Type: Neutral
Formula: C17H19N5O4
SMILES:   Oc1cc(N(CC)CC)ccc1\C=N\NC(=O)c1ncc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H19N5O4/c1-3-21(4-2)13-6-5-12(16(23)9-13)10-19-20-17(24)15-8-7-14(11-18-15)22(25)26/h5-11,23H,3-4H2,1-2H3,(H,20,24)/b19-10+

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Potential Energy
Epot(MMFF94)=127.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.37 g/mol  logS: -3.44304  SlogP: 2.3055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164433  Sterimol/B1: 2.16473  Sterimol/B2: 2.55928  Sterimol/B3: 4.24292
  Sterimol/B4: 6.37693  Sterimol/L: 20.3702 
 
 Surface and Volume Properties
  Accessible surface: 619.129  Positive charged surface: 381.611  Negative charged surface: 237.518  Volume: 329.75
  Hydrophobic surface: 355.648  Hydrophilic surface: 263.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.