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MMsINC code: MMs02334006

Type: Tautomer
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C(N\N=C/c1ccc(NC(=O)C)cc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H17N3O2/c1-14(24)22-17-11-9-15(10-12-17)13-21-23-20(25)19-8-4-6-16-5-2-3-7-18(16)19/h2-13H,1H3,(H,22,24)(H,23,25)/b21-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.595 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -5.62548	SlogP: 3.5621	Reactive groups: 0

Topological Properties
Globularity: 0.0226641	Sterimol/B1: 2.4536	Sterimol/B2: 2.76613	Sterimol/B3: 3.55197
Sterimol/B4: 7.83815	Sterimol/L: 18.5123

Surface and Volume Properties
Accessible surface: 590.786	Positive charged surface: 325.254	Negative charged surface: 254.462	Volume: 319.875
Hydrophobic surface: 464.312	Hydrophilic surface: 126.474

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02334005
NCID-ZINC01705485