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NANOSIN-ZINC01511020

 MMsINC code: MMs02196845
Type: Neutral
Formula: C21H18N2O4
SMILES:   O(C(=O)C(C(OC)=O)c1nc(nc(c1)-c1ccccc1)-c1ccccc1)C
InChI:   InChI=1/C21H18N2O4/c1-26-20(24)18(21(25)27-2)17-13-16(14-9-5-3-6-10-14)22-19(23-17)15-11-7-4-8-12-15/h3-13,18H,1-2H3

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Potential Energy
Epot(MMFF94)=82.1552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.385 g/mol  logS: -6.24743  SlogP: 3.2402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242667  Sterimol/B1: 2.06635  Sterimol/B2: 2.43488  Sterimol/B3: 8.39104
  Sterimol/B4: 11.2053  Sterimol/L: 14.2297 
 
 Surface and Volume Properties
  Accessible surface: 642.705  Positive charged surface: 401.964  Negative charged surface: 228.693  Volume: 342.75
  Hydrophobic surface: 559.001  Hydrophilic surface: 83.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.