MMsINC Database Search


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

MMsINC code: MMs00707843

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

o1nc(nc1-c1ccccc1C(=O)NCc1cccnc1)-c1ccccc1

InChI:

InChI=1/C21H16N4O2/c26-20(23-14-15-7-6-12-22-13-15)17-10-4-5-11-18(17)21-24-19(25-27-21)16-8-2-1-3-9-16/h1-13H,14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6264 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -6.69346	SlogP: 3.995	Reactive groups: 0

Topological Properties
Globularity: 0.0508695	Sterimol/B1: 2.81314	Sterimol/B2: 3.05795	Sterimol/B3: 4.25861
Sterimol/B4: 8.82815	Sterimol/L: 19.0693

Surface and Volume Properties
Accessible surface: 630.299	Positive charged surface: 374.195	Negative charged surface: 256.104	Volume: 339.125
Hydrophobic surface: 545.231	Hydrophilic surface: 85.068

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.