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MMsINC code: MMs01737286

Type: Tautomer
Formula: C₁₈H₁₉N₃O₃

SMILES:

O=C1/C(=C(\O)/C)/C(N(CCCn2ccnc2)C1=O)c1ccccc1

InChI:

InChI=1/C18H19N3O3/c1-13(22)15-16(14-6-3-2-4-7-14)21(18(24)17(15)23)10-5-9-20-11-8-19-12-20/h2-4,6-8,11-12,16,22H,5,9-10H2,1H3/b15-13+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5737 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -2.5964	SlogP: 2.6197	Reactive groups: 1

Topological Properties
Globularity: 0.1598	Sterimol/B1: 2.31336	Sterimol/B2: 3.37069	Sterimol/B3: 4.94407
Sterimol/B4: 8.70087	Sterimol/L: 14.6128

Surface and Volume Properties
Accessible surface: 574.142	Positive charged surface: 376.836	Negative charged surface: 197.305	Volume: 313.5
Hydrophobic surface: 434.753	Hydrophilic surface: 139.389

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01737283
IBS-ZINC00487940