MMsINC Database Search


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MMsINC code: MMs01078464

Type: Neutral
Formula: C₁₉H₁₃N₃O

SMILES:

O=C1N(c2c(cccc2)C1=C(C#N)C#N)Cc1ccccc1C

InChI:

InChI=1/C19H13N3O/c1-13-6-2-3-7-14(13)12-22-17-9-5-4-8-16(17)18(19(22)23)15(10-20)11-21/h2-9H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1277 kcal/mol

Physical Properties
Molecular Weight: 299.333 g/mol	logS: -5.12494	SlogP: 3.60899	Reactive groups: 0

Topological Properties
Globularity: 0.129664	Sterimol/B1: 3.34873	Sterimol/B2: 4.05843	Sterimol/B3: 4.45615
Sterimol/B4: 7.73041	Sterimol/L: 13.368

Surface and Volume Properties
Accessible surface: 506.505	Positive charged surface: 256.463	Negative charged surface: 250.042	Volume: 290.375
Hydrophobic surface: 347.963	Hydrophilic surface: 158.542

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.