MMsINC Database Search


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MMsINC code: MMs03314732

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)\C=C\c2ccc(OC)cc2)cc1

InChI:

InChI=1/C22H17N3O3/c1-27-18-11-4-15(5-12-18)6-13-20(26)24-17-9-7-16(8-10-17)22-25-21-19(28-22)3-2-14-23-21/h2-14H,1H3,(H,24,26)/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.325 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -7.67822	SlogP: 4.5503	Reactive groups: 0

Topological Properties
Globularity: 0.00605943	Sterimol/B1: 2.46995	Sterimol/B2: 3.12856	Sterimol/B3: 3.39598
Sterimol/B4: 5.20454	Sterimol/L: 24.1549

Surface and Volume Properties
Accessible surface: 667.47	Positive charged surface: 410.491	Negative charged surface: 256.978	Volume: 350.875
Hydrophobic surface: 547.733	Hydrophilic surface: 119.737

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.