MMsINC Database Search


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

MMsINC code: MMs00265384

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

n1ccccc1CNc1cc2ncn(c2cc1)-c1ccccc1

InChI:

InChI=1/C19H16N4/c1-2-7-17(8-3-1)23-14-22-18-12-15(9-10-19(18)23)21-13-16-6-4-5-11-20-16/h1-12,14,21H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3626 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -3.98159	SlogP: 4.299	Reactive groups: 0

Topological Properties
Globularity: 0.0399836	Sterimol/B1: 2.74022	Sterimol/B2: 3.42101	Sterimol/B3: 3.88408
Sterimol/B4: 6.12107	Sterimol/L: 18.557

Surface and Volume Properties
Accessible surface: 568.876	Positive charged surface: 347.183	Negative charged surface: 221.694	Volume: 300.25
Hydrophobic surface: 507.547	Hydrophilic surface: 61.329

Pharmacophoric Properties
Hydrogen bond donors: 1	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.