MMsINC Database Search


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

MMsINC code: MMs01263157

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)c1cc(N(C)C)ccc1

InChI:

InChI=1/C16H16N4O/c1-20(2)12-7-5-6-11(10-12)15(21)19-16-17-13-8-3-4-9-14(13)18-16/h3-10H,1-2H3,(H2,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4761 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -4.30372	SlogP: 2.8812	Reactive groups: 0

Topological Properties
Globularity: 0.00422463	Sterimol/B1: 2.51289	Sterimol/B2: 2.513	Sterimol/B3: 3.91378
Sterimol/B4: 5.30392	Sterimol/L: 17.6309

Surface and Volume Properties
Accessible surface: 534.575	Positive charged surface: 349.486	Negative charged surface: 185.09	Volume: 274.5
Hydrophobic surface: 436.703	Hydrophilic surface: 97.872

Pharmacophoric Properties
Hydrogen bond donors: 3	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.