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MMsINC code: MMs01531753

Type: Tautomer
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C1NC(=NC(c2c1cccc2)c1ccccc1)C(NC(OC)=O)C

InChI:

InChI=1/C19H19N3O3/c1-12(20-19(24)25-2)17-21-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)18(23)22-17/h3-12,16H,1-2H3,(H,20,24)(H,21,22,23)/t12-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8855 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.47999	SlogP: 2.7579	Reactive groups: 0

Topological Properties
Globularity: 0.121376	Sterimol/B1: 3.06084	Sterimol/B2: 4.08258	Sterimol/B3: 4.15392
Sterimol/B4: 8.91209	Sterimol/L: 15.0724

Surface and Volume Properties
Accessible surface: 571.722	Positive charged surface: 352.764	Negative charged surface: 218.958	Volume: 320.625
Hydrophobic surface: 448.195	Hydrophilic surface: 123.527

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs01531752
ENAMINE-ZINC04144685