MMsINC Database Search


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MMsINC code: MMs00119876

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(C)c1cc2c(cc1OC)c1c(nc2C)n(nc1)-c1ccccc1

InChI:

InChI=1/C19H17N3O2/c1-12-14-9-17(23-2)18(24-3)10-15(14)16-11-20-22(19(16)21-12)13-7-5-4-6-8-13/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.634 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.65642	SlogP: 3.89932	Reactive groups: 0

Topological Properties
Globularity: 0.0195536	Sterimol/B1: 1.97079	Sterimol/B2: 2.53195	Sterimol/B3: 2.9614
Sterimol/B4: 8.20618	Sterimol/L: 16.3791

Surface and Volume Properties
Accessible surface: 567.895	Positive charged surface: 389.31	Negative charged surface: 162.792	Volume: 307.875
Hydrophobic surface: 535.01	Hydrophilic surface: 32.885

Pharmacophoric Properties
Hydrogen bond donors: 0	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.