MMsINC Database Search


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MMsINC code: MMs03773150

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

o1c(ccc1C)-c1c(-c2ccc(OC)cc2)c(nc(N)c1C#N)C

InChI:

InChI=1/C19H17N3O2/c1-11-4-9-16(24-11)18-15(10-20)19(21)22-12(2)17(18)13-5-7-14(23-3)8-6-13/h4-9H,1-3H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4078 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.60718	SlogP: 4.08792	Reactive groups: 0

Topological Properties
Globularity: 0.106241	Sterimol/B1: 2.5265	Sterimol/B2: 2.57125	Sterimol/B3: 4.41513
Sterimol/B4: 9.44913	Sterimol/L: 14.9353

Surface and Volume Properties
Accessible surface: 557.104	Positive charged surface: 365.431	Negative charged surface: 190.267	Volume: 312.25
Hydrophobic surface: 405.223	Hydrophilic surface: 151.881

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.