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MMsINC code: MMs01729274

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

OC(=O)\C=C\C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC(=C2)C

InChI:

InChI=1/C18H15N3O3/c1-12-7-8-21-11-15(20-16(21)9-12)13-3-2-4-14(10-13)19-17(22)5-6-18(23)24/h2-11H,1H3,(H,19,22)(H,23,24)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6167 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -4.04505	SlogP: 3.017	Reactive groups: 0

Topological Properties
Globularity: 0.0105903	Sterimol/B1: 2.48569	Sterimol/B2: 2.77756	Sterimol/B3: 2.78745
Sterimol/B4: 9.55616	Sterimol/L: 17.0455

Surface and Volume Properties
Accessible surface: 585.023	Positive charged surface: 318.797	Negative charged surface: 266.226	Volume: 303.375
Hydrophobic surface: 410.69	Hydrophilic surface: 174.333

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01729275
IBS-ZINC00069054