MMsINC Database Search


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MMsINC code: MMs01885354

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(C)c1c(-c2ccccc2)c(C#N)c(nc1NC)C

InChI:

InChI=1/C16H15N3O/c1-10-13(9-17)15(12-7-5-4-6-8-12)14(11(2)20)16(18-3)19-10/h4-8H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2916 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.63743	SlogP: 3.173	Reactive groups: 0

Topological Properties
Globularity: 0.118195	Sterimol/B1: 2.57744	Sterimol/B2: 3.25561	Sterimol/B3: 3.7149
Sterimol/B4: 8.37648	Sterimol/L: 13.3248

Surface and Volume Properties
Accessible surface: 496.3	Positive charged surface: 317.263	Negative charged surface: 177.351	Volume: 264.5
Hydrophobic surface: 395.625	Hydrophilic surface: 100.675

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.