MMsINC Database Search


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

MMsINC code: MMs03241985

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

OC(C(n1nnc2c1cccc2)c1cccnc1)c1ccccc1

InChI:

InChI=1/C19H16N4O/c24-19(14-7-2-1-3-8-14)18(15-9-6-12-20-13-15)23-17-11-5-4-10-16(17)21-22-23/h1-13,18-19,24H/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9012 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -3.12579	SlogP: 3.3403	Reactive groups: 0

Topological Properties
Globularity: 0.243211	Sterimol/B1: 2.34759	Sterimol/B2: 3.94505	Sterimol/B3: 4.03754
Sterimol/B4: 8.36429	Sterimol/L: 13.7635

Surface and Volume Properties
Accessible surface: 533.007	Positive charged surface: 305.356	Negative charged surface: 227.65	Volume: 307.5
Hydrophobic surface: 445.567	Hydrophilic surface: 87.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.