MMsINC Database Search


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

MMsINC code: MMs02610391

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O(c1ccc(-n2ccnc2)cc1)c1ncc(cn1)-c1ccc(cc1)C

InChI:

InChI=1/C20H16N4O/c1-15-2-4-16(5-3-15)17-12-22-20(23-13-17)25-19-8-6-18(7-9-19)24-11-10-21-14-24/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5826 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -5.89458	SlogP: 4.43002	Reactive groups: 0

Topological Properties
Globularity: 0.0360535	Sterimol/B1: 2.7191	Sterimol/B2: 3.26648	Sterimol/B3: 3.97876
Sterimol/B4: 6.21284	Sterimol/L: 19.5596

Surface and Volume Properties
Accessible surface: 605.708	Positive charged surface: 365.028	Negative charged surface: 229.215	Volume: 320
Hydrophobic surface: 536.001	Hydrophilic surface: 69.707

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.