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MMsINC code: MMs00731610

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(CC)c1ccc(NC(=O)c2cnc(nc2)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5842 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.32098	SlogP: 3.7946	Reactive groups: 0

Topological Properties
Globularity: 0.00886766	Sterimol/B1: 2.58791	Sterimol/B2: 2.93159	Sterimol/B3: 3.24061
Sterimol/B4: 4.77491	Sterimol/L: 21.2742

Surface and Volume Properties
Accessible surface: 598.66	Positive charged surface: 381.849	Negative charged surface: 211.669	Volume: 312.375
Hydrophobic surface: 508.006	Hydrophilic surface: 90.654

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.