MMsINC Database Search


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MMsINC code: MMs01880421

Type: Tautomer
Formula: C₁₇H₁₄N₂O₃

SMILES:

O1c2c(OC1)cc1c(c2)/C(/NCC1)=C\C(=O)c1cccnc1

InChI:

InChI=1/C17H14N2O3/c20-15(12-2-1-4-18-9-12)8-14-13-7-17-16(21-10-22-17)6-11(13)3-5-19-14/h1-2,4,6-9,19H,3,5,10H2/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.761 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -2.67683	SlogP: 2.17977	Reactive groups: 1

Topological Properties
Globularity: 0.0442726	Sterimol/B1: 2.60191	Sterimol/B2: 3.27398	Sterimol/B3: 5.27194
Sterimol/B4: 6.52184	Sterimol/L: 14.2999

Surface and Volume Properties
Accessible surface: 505.413	Positive charged surface: 365.068	Negative charged surface: 140.344	Volume: 269
Hydrophobic surface: 379.877	Hydrophilic surface: 125.536

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01880420
IBS-ZINC04090304