MMsINC Database Search


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

MMsINC code: MMs01058865

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

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

InChI:

InChI=1/C16H16N4O/c1-11(2)19-16(21)12-5-7-13(8-6-12)20-10-18-14-4-3-9-17-15(14)20/h3-11H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0658 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -4.30192	SlogP: 2.5587	Reactive groups: 0

Topological Properties
Globularity: 0.0460508	Sterimol/B1: 2.44848	Sterimol/B2: 3.74505	Sterimol/B3: 4.76241
Sterimol/B4: 5.29575	Sterimol/L: 16.7272

Surface and Volume Properties
Accessible surface: 536.687	Positive charged surface: 347.426	Negative charged surface: 189.262	Volume: 275.75
Hydrophobic surface: 422.1	Hydrophilic surface: 114.587

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.