MMsINC Database Search


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

MMsINC code: MMs02222584

Type: Tautomer
Formula: C₁₈H₁₈N₄

SMILES:

n1ccc(NC(c2ccccc2)c2ccccc2)c(N)c1N

InChI:

InChI=1/C18H18N4/c19-16-15(11-12-21-18(16)20)22-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,17H,19H2,(H3,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.115 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -3.21202	SlogP: 3.543	Reactive groups: 0

Topological Properties
Globularity: 0.238232	Sterimol/B1: 2.4273	Sterimol/B2: 3.30991	Sterimol/B3: 5.40787
Sterimol/B4: 8.46265	Sterimol/L: 13.8779

Surface and Volume Properties
Accessible surface: 540.979	Positive charged surface: 336.501	Negative charged surface: 204.478	Volume: 294.125
Hydrophobic surface: 409.376	Hydrophilic surface: 131.603

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs02222583
NCID-ZINC01560086