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IBS-ZINC04827219

 MMsINC code: MMs01899171
Type: Neutral
Formula: C20H15N5O3
SMILES:   Oc1n(nc(C)c1C(C(C#N)C#N)c1ccccc1[N+](=O)[O-])-c1ccccc1
InChI:   InChI=1/C20H15N5O3/c1-13-18(20(26)24(23-13)15-7-3-2-4-8-15)19(14(11-21)12-22)16-9-5-6-10-17(16)25(27)28/h2-10,14,19,26H,1H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=142.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.372 g/mol  logS: -4.78043  SlogP: 3.58979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223342  Sterimol/B1: 2.26276  Sterimol/B2: 3.12861  Sterimol/B3: 6.37106
  Sterimol/B4: 8.5392  Sterimol/L: 14.3639 
 
 Surface and Volume Properties
  Accessible surface: 589.696  Positive charged surface: 255.192  Negative charged surface: 334.505  Volume: 338.75
  Hydrophobic surface: 383.926  Hydrophilic surface: 205.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.