MMsINC Database Search


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

MMsINC code: MMs01287719

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(N\N=C\c1ccc(N(C)C)cc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18N4O/c1-22(2)14-9-7-13(8-10-14)11-20-21-18(23)16-12-19-17-6-4-3-5-15(16)17/h3-12,19H,1-2H3,(H,21,23)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3132 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -3.75546	SlogP: 2.9978	Reactive groups: 0

Topological Properties
Globularity: 0.00271288	Sterimol/B1: 2.38213	Sterimol/B2: 2.51373	Sterimol/B3: 3.85387
Sterimol/B4: 5.15412	Sterimol/L: 19.8049

Surface and Volume Properties
Accessible surface: 580.485	Positive charged surface: 374.921	Negative charged surface: 199.697	Volume: 305.75
Hydrophobic surface: 461.776	Hydrophilic surface: 118.709

Pharmacophoric Properties
Hydrogen bond donors: 2	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.