MMsINC Database Search


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MMsINC code: MMs00995956

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.52 kcal/mol

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

Topological Properties
Globularity: 0.0560132	Sterimol/B1: 2.44495	Sterimol/B2: 4.01719	Sterimol/B3: 4.32292
Sterimol/B4: 8.70333	Sterimol/L: 18.7702

Surface and Volume Properties
Accessible surface: 635.406	Positive charged surface: 346.513	Negative charged surface: 286.536	Volume: 342.625
Hydrophobic surface: 558.612	Hydrophilic surface: 76.794

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.