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MMsINC code: MMs00469410

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

o1c2c(nc(nc2NC(C(O)=O)C)-c2ccccc2)c2c1cccc2

InChI:

InChI=1/C19H15N3O3/c1-11(19(23)24)20-18-16-15(13-9-5-6-10-14(13)25-16)21-17(22-18)12-7-3-2-4-8-12/h2-11H,1H3,(H,23,24)(H,20,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2946 kcal/mol

Physical Properties
Molecular Weight: 333.347 g/mol	logS: -6.66498	SlogP: 3.928	Reactive groups: 0

Topological Properties
Globularity: 0.0341817	Sterimol/B1: 2.08055	Sterimol/B2: 4.03276	Sterimol/B3: 4.15605
Sterimol/B4: 9.7877	Sterimol/L: 14.7118

Surface and Volume Properties
Accessible surface: 578.376	Positive charged surface: 327.859	Negative charged surface: 239.936	Volume: 309.375
Hydrophobic surface: 412.33	Hydrophilic surface: 166.046

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00469411
AURORAFEINCHEMIE-ZINC04302007