MMsINC Database Search


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MMsINC code: MMs00126285

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

OC=1c2c3N(CCCc3ccc2)C(=O)C=1C(=O)NCc1cccnc1

InChI:

InChI=1/C19H17N3O3/c23-17-14-7-1-5-13-6-3-9-22(16(13)14)19(25)15(17)18(24)21-11-12-4-2-8-20-10-12/h1-2,4-5,7-8,10,23H,3,6,9,11H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7101 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -2.86084	SlogP: 2.22627	Reactive groups: 0

Topological Properties
Globularity: 0.0786	Sterimol/B1: 2.46536	Sterimol/B2: 3.4537	Sterimol/B3: 5.03901
Sterimol/B4: 7.30186	Sterimol/L: 16.1382

Surface and Volume Properties
Accessible surface: 569.967	Positive charged surface: 380.479	Negative charged surface: 189.489	Volume: 309.875
Hydrophobic surface: 444.133	Hydrophilic surface: 125.834

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.