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IBS-ZINC04857167

 MMsINC code: MMs01901657
Type: Neutral
Formula: C21H20N4O4
SMILES:   O=C1N(C(=O)C2N3N(CCC3)C(C12)c1ccc(cc1)C)c1cc([N+](=O)[O-])cc
c1
InChI:   InChI=1/C21H20N4O4/c1-13-6-8-14(9-7-13)18-17-19(23-11-3-10-22(18)23)21(27)24(20(17)26)15-4-2-5-16(12-15)25(28)29/h2,4-9,12,17-19H,3,10-11H2,1H3/t17-,18+,19-/m0/s1

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Potential Energy
Epot(MMFF94)=163.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.415 g/mol  logS: -4.73893  SlogP: 2.53432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992194  Sterimol/B1: 2.47217  Sterimol/B2: 2.52005  Sterimol/B3: 5.56968
  Sterimol/B4: 9.18747  Sterimol/L: 16.4897 
 
 Surface and Volume Properties
  Accessible surface: 602.946  Positive charged surface: 331.185  Negative charged surface: 271.761  Volume: 347.375
  Hydrophobic surface: 452.991  Hydrophilic surface: 149.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.