MMsINC Database Search


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MMsINC code: MMs03397658

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(CC(=O)C(C#N)c1[nH]c2c(n1)cccc2)c1cccc(C)c1C

InChI:

InChI=1/C19H17N3O2/c1-12-6-5-9-18(13(12)2)24-11-17(23)14(10-20)19-21-15-7-3-4-8-16(15)22-19/h3-9,14H,11H2,1-2H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4801 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.73382	SlogP: 3.43502	Reactive groups: 1

Topological Properties
Globularity: 0.0557994	Sterimol/B1: 2.72953	Sterimol/B2: 4.31711	Sterimol/B3: 4.40659
Sterimol/B4: 6.68706	Sterimol/L: 17.8433

Surface and Volume Properties
Accessible surface: 594.781	Positive charged surface: 323.258	Negative charged surface: 271.523	Volume: 309.75
Hydrophobic surface: 462.825	Hydrophilic surface: 131.956

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.