MMsINC Database Search


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

MMsINC code: MMs02216813

Type: Neutral
Formula: C₁₉H₁₆N₆O

SMILES:

O=C(Nc1ccccc1)c1nc(nc(N)c1-c1ccccc1C)NC#N

InChI:

InChI=1/C19H16N6O/c1-12-7-5-6-10-14(12)15-16(24-19(22-11-20)25-17(15)21)18(26)23-13-8-3-2-4-9-13/h2-10H,1H3,(H,23,26)(H3,21,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9522 kcal/mol

Physical Properties
Molecular Weight: 344.378 g/mol	logS: -6.17462	SlogP: 3.1795	Reactive groups: 0

Topological Properties
Globularity: 0.125775	Sterimol/B1: 2.22964	Sterimol/B2: 5.04725	Sterimol/B3: 6.33694
Sterimol/B4: 8.52001	Sterimol/L: 14.8512

Surface and Volume Properties
Accessible surface: 597.295	Positive charged surface: 361.799	Negative charged surface: 235.217	Volume: 324.625
Hydrophobic surface: 377.88	Hydrophilic surface: 219.415

Pharmacophoric Properties
Hydrogen bond donors: 3	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.