MMsINC Database Search


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MMsINC code: MMs02956053

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=C(NCc1ncccc1)C(=O)N\N=C\c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H16N4O2/c24-18(21-13-16-9-3-4-11-20-16)19(25)23-22-12-15-8-5-7-14-6-1-2-10-17(14)15/h1-12H,13H2,(H,21,24)(H,23,25)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.586 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.48338	SlogP: 2.2677	Reactive groups: 0

Topological Properties
Globularity: 0.0200889	Sterimol/B1: 2.55954	Sterimol/B2: 3.40896	Sterimol/B3: 3.94205
Sterimol/B4: 7.5762	Sterimol/L: 18.8223

Surface and Volume Properties
Accessible surface: 613.013	Positive charged surface: 363.489	Negative charged surface: 238.453	Volume: 318.375
Hydrophobic surface: 468.993	Hydrophilic surface: 144.02

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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Ions/Tautomers related molecules: no related molecules available.