MMsINC Database Search


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MMsINC code: MMs01287744

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=C/1N(NC(=C)\C\1=C\c1ccc(NC(=O)C)cc1)c1ccccc1

InChI:

InChI=1/C19H17N3O2/c1-13-18(12-15-8-10-16(11-9-15)20-14(2)23)19(24)22(21-13)17-6-4-3-5-7-17/h3-12,21H,1H2,2H3,(H,20,23)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.762 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.38165	SlogP: 3.0935	Reactive groups: 1

Topological Properties
Globularity: 0.0263965	Sterimol/B1: 3.01071	Sterimol/B2: 3.53106	Sterimol/B3: 3.97378
Sterimol/B4: 7.80612	Sterimol/L: 17.0091

Surface and Volume Properties
Accessible surface: 576.246	Positive charged surface: 327.716	Negative charged surface: 248.53	Volume: 309.375
Hydrophobic surface: 455.247	Hydrophilic surface: 120.999

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.