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IFLAB-ZINC04479278

 MMsINC code: MMs02052757
Type: Neutral
Formula: C20H19N5O3
SMILES:   o1cccc1CNC(=O)CN1C=Nc2n(ncc2C1=O)-c1ccc(cc1C)C
InChI:   InChI=1/C20H19N5O3/c1-13-5-6-17(14(2)8-13)25-19-16(10-23-25)20(27)24(12-22-19)11-18(26)21-9-15-4-3-7-28-15/h3-8,10,12H,9,11H2,1-2H3,(H,21,26)

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Potential Energy
Epot(MMFF94)=84.6544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.404 g/mol  logS: -4.77334  SlogP: 2.78054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476693  Sterimol/B1: 2.26998  Sterimol/B2: 3.55417  Sterimol/B3: 4.11472
  Sterimol/B4: 7.4914  Sterimol/L: 21.0887 
 
 Surface and Volume Properties
  Accessible surface: 657.404  Positive charged surface: 394.485  Negative charged surface: 262.919  Volume: 354.5
  Hydrophobic surface: 520.133  Hydrophilic surface: 137.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.