MMsINC Database Search


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MMsINC code: MMs02223001

Type: Neutral
Formula: C₂₃H₁₇N₃O₃

SMILES:

O=C1NC(=Nc2c1cccc2)c1ccc(NC(=O)\C=C(/O)\c2ccccc2)cc1

InChI:

InChI=1/C23H17N3O3/c27-20(15-6-2-1-3-7-15)14-21(28)24-17-12-10-16(11-13-17)22-25-19-9-5-4-8-18(19)23(29)26-22/h1-14,27H,(H,24,28)(H,25,26,29)/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.313 kcal/mol

Physical Properties
Molecular Weight: 383.407 g/mol	logS: -6.10924	SlogP: 4.0459	Reactive groups: 0

Topological Properties
Globularity: 0.00445564	Sterimol/B1: 2.32597	Sterimol/B2: 2.87043	Sterimol/B3: 4.04297
Sterimol/B4: 4.98679	Sterimol/L: 22.8186

Surface and Volume Properties
Accessible surface: 650.121	Positive charged surface: 355.274	Negative charged surface: 294.848	Volume: 356.625
Hydrophobic surface: 507.801	Hydrophilic surface: 142.32

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

MMs02223002 NCID-ZINC01560635	MMs02223005 NCID-ZINC01560635	MMs02223003 NCID-ZINC01560635
MMs02223004 NCID-ZINC01560635