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MMsINC code: MMs01737287

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)=69.4009 kcal/mol

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

Topological Properties
Globularity: 0.184002	Sterimol/B1: 2.33046	Sterimol/B2: 4.16757	Sterimol/B3: 6.32292
Sterimol/B4: 6.64272	Sterimol/L: 14.235

Surface and Volume Properties
Accessible surface: 573.93	Positive charged surface: 364.153	Negative charged surface: 209.777	Volume: 311.5
Hydrophobic surface: 416.701	Hydrophilic surface: 157.229

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