MMsINC Database Search


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

MMsINC code: MMs03653512

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(C)c1ccc(cc1)-c1c(-c2ccncc2)c(C#N)c(nc1C)N

InChI:

InChI=1/C19H16N4O/c1-12-17(13-3-5-15(24-2)6-4-13)18(14-7-9-22-10-8-14)16(11-20)19(21)23-12/h3-10H,1-2H3,(H2,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7476 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.4682	SlogP: 3.5815	Reactive groups: 0

Topological Properties
Globularity: 0.131932	Sterimol/B1: 2.30371	Sterimol/B2: 3.09427	Sterimol/B3: 4.07742
Sterimol/B4: 9.36318	Sterimol/L: 14.9107

Surface and Volume Properties
Accessible surface: 543.11	Positive charged surface: 390.629	Negative charged surface: 150.251	Volume: 307.25
Hydrophobic surface: 380.683	Hydrophilic surface: 162.427

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.