MMsINC Database Search


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MMsINC code: MMs02260501

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(C)c1ccc(cc1)-c1c2c(ncnc2N)n(c1)-c1ccccc1

InChI:

InChI=1/C19H16N4O/c1-24-15-9-7-13(8-10-15)16-11-23(14-5-3-2-4-6-14)19-17(16)18(20)21-12-22-19/h2-12H,1H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3171 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -6.04147	SlogP: 3.6783	Reactive groups: 0

Topological Properties
Globularity: 0.0509783	Sterimol/B1: 2.81977	Sterimol/B2: 3.37895	Sterimol/B3: 3.97659
Sterimol/B4: 6.93507	Sterimol/L: 17.3485

Surface and Volume Properties
Accessible surface: 560.055	Positive charged surface: 364.585	Negative charged surface: 190.857	Volume: 303.625
Hydrophobic surface: 433.852	Hydrophilic surface: 126.203

Pharmacophoric Properties
Hydrogen bond donors: 1	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.