MMsINC Database Search


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MMsINC code: MMs00797077

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

o1nc(nc1CNC(=O)c1ccc(cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H17N3O2/c26-22(19-13-11-17(12-14-19)16-7-3-1-4-8-16)23-15-20-24-21(25-27-20)18-9-5-2-6-10-18/h1-14H,15H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.29 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -7.52414	SlogP: 4.6	Reactive groups: 0

Topological Properties
Globularity: 0.0301795	Sterimol/B1: 3.11702	Sterimol/B2: 3.68012	Sterimol/B3: 4.22743
Sterimol/B4: 7.53784	Sterimol/L: 20.2192

Surface and Volume Properties
Accessible surface: 647.756	Positive charged surface: 314.909	Negative charged surface: 321.775	Volume: 343.25
Hydrophobic surface: 547.606	Hydrophilic surface: 100.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.