MMsINC Database Search


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MMsINC code: MMs03701590

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O(C)c1ccc(OC)cc1-c1cc(nc(N)c1C#N)-c1ncccc1

InChI:

InChI=1/C19H16N4O2/c1-24-12-6-7-18(25-2)14(9-12)13-10-17(16-5-3-4-8-22-16)23-19(21)15(13)11-20/h3-10H,1-2H3,(H2,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1703 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.14279	SlogP: 3.28168	Reactive groups: 0

Topological Properties
Globularity: 0.122125	Sterimol/B1: 2.35092	Sterimol/B2: 2.52429	Sterimol/B3: 5.68215
Sterimol/B4: 8.33541	Sterimol/L: 15.5532

Surface and Volume Properties
Accessible surface: 592.516	Positive charged surface: 418.144	Negative charged surface: 172.96	Volume: 317.125
Hydrophobic surface: 433.292	Hydrophilic surface: 159.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.