MMsINC Database Search


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MMsINC code: MMs00263759

Type: Tautomer
Formula: C₁₇H₁₅N₃O₄

SMILES:

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

InChI:

InChI=1/C17H15N3O4/c21-15(22)11-19-17(24)14(9-12-5-4-8-18-10-12)20-16(23)13-6-2-1-3-7-13/h1-10H,11H2,(H,19,24)(H,20,23)(H,21,22)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.692 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -2.78055	SlogP: 1.0533	Reactive groups: 0

Topological Properties
Globularity: 0.0676322	Sterimol/B1: 2.49164	Sterimol/B2: 3.23226	Sterimol/B3: 3.6957
Sterimol/B4: 10.3741	Sterimol/L: 15.3287

Surface and Volume Properties
Accessible surface: 555.003	Positive charged surface: 334.722	Negative charged surface: 220.281	Volume: 295.875
Hydrophobic surface: 373.358	Hydrophilic surface: 181.645

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs00263758
ASINEX-ZINC02097486