MMsINC Database Search


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MMsINC code: MMs01952935

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)\C=C\c2ccccc2)c(OC)cc1

InChI:

InChI=1/C22H17N3O3/c1-27-18-11-10-16(22-25-21-19(28-22)8-5-13-23-21)14-17(18)24-20(26)12-9-15-6-3-2-4-7-15/h2-14H,1H3,(H,24,26)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.22 kcal/mol

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

Topological Properties
Globularity: 0.0104571	Sterimol/B1: 2.20648	Sterimol/B2: 2.47113	Sterimol/B3: 2.90839
Sterimol/B4: 11.8383	Sterimol/L: 19.753

Surface and Volume Properties
Accessible surface: 667.685	Positive charged surface: 415.864	Negative charged surface: 251.821	Volume: 351.375
Hydrophobic surface: 554.141	Hydrophilic surface: 113.544

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.