MMsINC Database Search


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MMsINC code: MMs01583034

Type: Tautomer
Formula: C₁₉H₁₂N₄

SMILES:

[nH]1c2c(nc1/C(=C\c1cc3c(nccc3)cc1)/C#N)cccc2

InChI:

InChI=1/C19H12N4/c20-12-15(19-22-17-5-1-2-6-18(17)23-19)11-13-7-8-16-14(10-13)4-3-9-21-16/h1-11H,(H,22,23)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2046 kcal/mol

Physical Properties
Molecular Weight: 296.333 g/mol	logS: -4.85918	SlogP: 4.17528	Reactive groups: 0

Topological Properties
Globularity: 0.0140367	Sterimol/B1: 2.59833	Sterimol/B2: 3.22451	Sterimol/B3: 3.55914
Sterimol/B4: 5.10773	Sterimol/L: 17.947

Surface and Volume Properties
Accessible surface: 538.237	Positive charged surface: 300.118	Negative charged surface: 232.168	Volume: 286
Hydrophobic surface: 427.85	Hydrophilic surface: 110.387

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01583033
ENAMINE-ZINC05071756