MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01672797

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(C)c1ccc(cc1)-c1nc2n(nc(c2cc1)C)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.062 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -5.17646	SlogP: 3.79952	Reactive groups: 0

Topological Properties
Globularity: 0.0104277	Sterimol/B1: 2.20876	Sterimol/B2: 2.56961	Sterimol/B3: 2.60682
Sterimol/B4: 10.1186	Sterimol/L: 16.375

Surface and Volume Properties
Accessible surface: 570.532	Positive charged surface: 359.686	Negative charged surface: 199.91	Volume: 309.375
Hydrophobic surface: 524.098	Hydrophilic surface: 46.434

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.