MMsINC Database Search


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

MMsINC code: MMs02808905

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

[nH]1c(c(nc1-c1[nH]ccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H15N3/c1-3-8-14(9-4-1)17-18(15-10-5-2-6-11-15)22-19(21-17)16-12-7-13-20-16/h1-13,20H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8042 kcal/mol

Physical Properties
Molecular Weight: 285.35 g/mol	logS: -5.87714	SlogP: 4.7388	Reactive groups: 0

Topological Properties
Globularity: 0.0437953	Sterimol/B1: 2.78219	Sterimol/B2: 2.84603	Sterimol/B3: 3.33631
Sterimol/B4: 9.30003	Sterimol/L: 13.878

Surface and Volume Properties
Accessible surface: 538.859	Positive charged surface: 300.237	Negative charged surface: 238.622	Volume: 288
Hydrophobic surface: 468.709	Hydrophilic surface: 70.15

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.