MMsINC Database Search


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

MMsINC code: MMs01755008

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

Oc1ccccc1-c1nc(Nc2ccc(O)cc2)c2c(n1)cccc2

InChI:

InChI=1/C20H15N3O2/c24-14-11-9-13(10-12-14)21-19-15-5-1-3-7-17(15)22-20(23-19)16-6-2-4-8-18(16)25/h1-12,24-25H,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4223 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -6.02776	SlogP: 4.4516	Reactive groups: 0

Topological Properties
Globularity: 0.0267581	Sterimol/B1: 2.56313	Sterimol/B2: 2.69296	Sterimol/B3: 2.95128
Sterimol/B4: 11.4908	Sterimol/L: 14.0604

Surface and Volume Properties
Accessible surface: 555.576	Positive charged surface: 312.863	Negative charged surface: 231.898	Volume: 309.125
Hydrophobic surface: 429.346	Hydrophilic surface: 126.23

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.