MMsINC Database Search


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

MMsINC code: MMs02825235

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C1N(C=Nc2c1cccc2)CNCNc1ccccc1C

InChI:

InChI=1/C17H18N4O/c1-13-6-2-4-8-15(13)19-10-18-11-21-12-20-16-9-5-3-7-14(16)17(21)22/h2-9,12,18-19H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4523 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -2.91095	SlogP: 2.72732	Reactive groups: 0

Topological Properties
Globularity: 0.0793602	Sterimol/B1: 2.02447	Sterimol/B2: 4.18886	Sterimol/B3: 4.31855
Sterimol/B4: 6.74829	Sterimol/L: 17.1943

Surface and Volume Properties
Accessible surface: 547.53	Positive charged surface: 342.151	Negative charged surface: 205.379	Volume: 292.375
Hydrophobic surface: 445.241	Hydrophilic surface: 102.289

Pharmacophoric Properties
Hydrogen bond donors: 2	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.