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CHEMBRIDGE-ZINC01793461

 MMsINC code: MMs00697847
Type: Neutral
Formula: C24H19N5O4
SMILES:   Oc1ccc(cc1)\C=N/NC(=O)C(NC(=O)c1ccccc1)C1=NNC(=O)c2c1cccc2
InChI:   InChI=1/C24H19N5O4/c30-17-12-10-15(11-13-17)14-25-28-24(33)21(26-22(31)16-6-2-1-3-7-16)20-18-8-4-5-9-19(18)23(32)29-27-20/h1-14,21,30H,(H,26,31)(H,28,33)(H,29,32)/b25-14-/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=182.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.447 g/mol  logS: -5.94968  SlogP: 1.7886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115893  Sterimol/B1: 3.39206  Sterimol/B2: 3.85286  Sterimol/B3: 5.32103
  Sterimol/B4: 8.03941  Sterimol/L: 18.5889 
 
 Surface and Volume Properties
  Accessible surface: 690.115  Positive charged surface: 372.987  Negative charged surface: 317.128  Volume: 398.625
  Hydrophobic surface: 455.216  Hydrophilic surface: 234.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.