MMsINC Database Search


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

MMsINC code: MMs00563845

Type: Neutral
Formula: C₂₁H₁₆N₄O

SMILES:

O(C)c1ccc(cc1)-c1nc(nc(c1)-c1ccncc1)-c1ccncc1

InChI:

InChI=1/C21H16N4O/c1-26-18-4-2-15(3-5-18)19-14-20(16-6-10-22-11-7-16)25-21(24-19)17-8-12-23-13-9-17/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.233 kcal/mol

Physical Properties
Molecular Weight: 340.386 g/mol	logS: -5.29786	SlogP: 4.2762	Reactive groups: 0

Topological Properties
Globularity: 0.00267517	Sterimol/B1: 2.37465	Sterimol/B2: 2.37545	Sterimol/B3: 7.13485
Sterimol/B4: 7.33387	Sterimol/L: 16.6684

Surface and Volume Properties
Accessible surface: 601.421	Positive charged surface: 395.792	Negative charged surface: 189.021	Volume: 331
Hydrophobic surface: 528.675	Hydrophilic surface: 72.746

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.