MMsINC Database Search


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MMsINC code: MMs00520037

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(C)c1ccc(cc1)-c1nnc(nc1-c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C19H16N4O/c1-12-21-19(16-11-20-17-6-4-3-5-15(16)17)18(23-22-12)13-7-9-14(24-2)10-8-13/h3-11,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.016 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.93093	SlogP: 4.00392	Reactive groups: 0

Topological Properties
Globularity: 0.0928015	Sterimol/B1: 2.55432	Sterimol/B2: 3.09825	Sterimol/B3: 3.82522
Sterimol/B4: 9.78765	Sterimol/L: 14.4395

Surface and Volume Properties
Accessible surface: 563.443	Positive charged surface: 342.927	Negative charged surface: 214.733	Volume: 306.75
Hydrophobic surface: 456.271	Hydrophilic surface: 107.172

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.