MMsINC Database Search


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

MMsINC code: MMs00116645

Type: Neutral
Formula: C₁₉H₁₈N₄

SMILES:

n1nc(c2c(c(n(c2C)-c2cc3c(nccc3)cc2)C)c1C)C

InChI:

InChI=1/C19H18N4/c1-11-18-13(3)23(14(4)19(18)12(2)22-21-11)16-7-8-17-15(10-16)6-5-9-20-17/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.828 kcal/mol

Physical Properties
Molecular Weight: 302.381 g/mol	logS: -4.00063	SlogP: 4.20238	Reactive groups: 0

Topological Properties
Globularity: 0.0844978	Sterimol/B1: 2.05279	Sterimol/B2: 3.07264	Sterimol/B3: 4.53486
Sterimol/B4: 7.65769	Sterimol/L: 15.1433

Surface and Volume Properties
Accessible surface: 534.745	Positive charged surface: 319.342	Negative charged surface: 198.993	Volume: 302.5
Hydrophobic surface: 467.78	Hydrophilic surface: 66.965

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.