MMsINC Database Search


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

MMsINC code: MMs01058855

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(NC1CCCC1)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C18H18N4O/c23-18(21-14-4-1-2-5-14)13-7-9-15(10-8-13)22-12-20-16-6-3-11-19-17(16)22/h3,6-12,14H,1-2,4-5H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7078 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.60342	SlogP: 3.0929	Reactive groups: 0

Topological Properties
Globularity: 0.0403393	Sterimol/B1: 2.7743	Sterimol/B2: 3.00208	Sterimol/B3: 3.71993
Sterimol/B4: 6.2883	Sterimol/L: 17.5628

Surface and Volume Properties
Accessible surface: 563.448	Positive charged surface: 379.508	Negative charged surface: 183.94	Volume: 301.25
Hydrophobic surface: 494.793	Hydrophilic surface: 68.655

Pharmacophoric Properties
Hydrogen bond donors: 1	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.