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MMsINC code: MMs02511763

Type: Tautomer
Formula: C₁₈H₂₁N₃O₄

SMILES:

O(CC)C(=O)\C=C(\Nc1nc2c(CCCC2)c(C(OC)=O)c1C#N)/C

InChI:

InChI=1/C18H21N3O4/c1-4-25-15(22)9-11(2)20-17-13(10-19)16(18(23)24-3)12-7-5-6-8-14(12)21-17/h9H,4-8H2,1-3H3,(H,20,21)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2935 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -3.37004	SlogP: 2.49742	Reactive groups: 0

Topological Properties
Globularity: 0.0586373	Sterimol/B1: 2.49178	Sterimol/B2: 5.49312	Sterimol/B3: 5.87823
Sterimol/B4: 6.11991	Sterimol/L: 18.0678

Surface and Volume Properties
Accessible surface: 622.681	Positive charged surface: 436.451	Negative charged surface: 186.23	Volume: 328.875
Hydrophobic surface: 456.06	Hydrophilic surface: 166.621

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

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Parent related molecule:

MMs02511762
NCID-ZINC05924130