MMsINC Database Search


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MMsINC code: MMs02333407

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

O=C(\C(=C(/O)\NC(=O)c1cccnc1)\c1ccccc1)c1cccnc1

InChI:

InChI=1/C20H15N3O3/c24-18(15-8-4-10-21-12-15)17(14-6-2-1-3-7-14)20(26)23-19(25)16-9-5-11-22-13-16/h1-13,26H,(H,23,25)/b20-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.169 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -3.12733	SlogP: 3.0161	Reactive groups: 1

Topological Properties
Globularity: 0.083592	Sterimol/B1: 2.097	Sterimol/B2: 3.56065	Sterimol/B3: 3.96121
Sterimol/B4: 9.09904	Sterimol/L: 15.8712

Surface and Volume Properties
Accessible surface: 586.131	Positive charged surface: 361.12	Negative charged surface: 225.012	Volume: 321.875
Hydrophobic surface: 470.885	Hydrophilic surface: 115.246

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02333411 NCID-ZINC01704681	MMs02333410 NCID-ZINC01704681	MMs02333408 NCID-ZINC01704681
MMs02333409 NCID-ZINC01704681