MMsINC Database Search


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MMsINC code: MMs01078474

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

O=C1N(c2c(cccc2)C1=C(C#N)C#N)Cc1ccc(cc1C)C

InChI:

InChI=1/C20H15N3O/c1-13-7-8-15(14(2)9-13)12-23-18-6-4-3-5-17(18)19(20(23)24)16(10-21)11-22/h3-9H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1885 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -5.59886	SlogP: 3.91741	Reactive groups: 0

Topological Properties
Globularity: 0.230756	Sterimol/B1: 2.44401	Sterimol/B2: 5.97866	Sterimol/B3: 6.1166
Sterimol/B4: 6.89023	Sterimol/L: 14.7437

Surface and Volume Properties
Accessible surface: 552.891	Positive charged surface: 289.307	Negative charged surface: 263.584	Volume: 310.875
Hydrophobic surface: 385.969	Hydrophilic surface: 166.922

Pharmacophoric Properties
Hydrogen bond donors: 0	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.