MMsINC Database Search


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MMsINC code: MMs00917836

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

O=C1N(C=Cc2c1cccc2)CC(=O)NCC(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C19H18N4O3/c1-13-5-4-8-16(21-13)22-17(24)11-20-18(25)12-23-10-9-14-6-2-3-7-15(14)19(23)26/h2-10H,11-12H2,1H3,(H,20,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7428 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -3.3555	SlogP: 1.57142	Reactive groups: 0

Topological Properties
Globularity: 0.0411512	Sterimol/B1: 2.08142	Sterimol/B2: 3.7386	Sterimol/B3: 4.7434
Sterimol/B4: 6.62421	Sterimol/L: 20.5952

Surface and Volume Properties
Accessible surface: 629.883	Positive charged surface: 388.51	Negative charged surface: 241.373	Volume: 329.75
Hydrophobic surface: 485.873	Hydrophilic surface: 144.01

Pharmacophoric Properties
Hydrogen bond donors: 2	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.