MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00191415

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)\C=C\c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C22H17N3O3/c1-27-18-10-7-15(8-11-18)9-12-20(26)24-17-5-2-4-16(14-17)22-25-21-19(28-22)6-3-13-23-21/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)=104.758 kcal/mol

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

Topological Properties
Globularity: 0.0125653	Sterimol/B1: 2.48552	Sterimol/B2: 3.86525	Sterimol/B3: 5.5571
Sterimol/B4: 6.81104	Sterimol/L: 21.5736

Surface and Volume Properties
Accessible surface: 665.126	Positive charged surface: 408.726	Negative charged surface: 256.4	Volume: 350.875
Hydrophobic surface: 547	Hydrophilic surface: 118.126

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.