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IBS-ZINC02359700

 MMsINC code: MMs01842840
Type: Neutral
Formula: C20H17FN4O4
SMILES:   Fc1ccc(cc1)C1N2N(C3C1C(=O)N(C3=O)c1cc([N+](=O)[O-])ccc1)CCC2
InChI:   InChI=1/C20H17FN4O4/c21-13-7-5-12(6-8-13)17-16-18(23-10-2-9-22(17)23)20(27)24(19(16)26)14-3-1-4-15(11-14)25(28)29/h1,3-8,11,16-18H,2,9-10H2/t16-,17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=118.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.378 g/mol  logS: -4.55999  SlogP: 2.365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181927  Sterimol/B1: 2.84888  Sterimol/B2: 4.05822  Sterimol/B3: 6.32354
  Sterimol/B4: 6.4512  Sterimol/L: 15.6196 
 
 Surface and Volume Properties
  Accessible surface: 593.079  Positive charged surface: 302.325  Negative charged surface: 290.753  Volume: 338.75
  Hydrophobic surface: 445.176  Hydrophilic surface: 147.903
 
 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.