MMsINC Database Search


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

MMsINC code: MMs01547273

Type: Neutral
Formula: C₁₈H₁₈N₆O

SMILES:

O=C(\N=C(/Nc1nc(c2c(n1)cccc2)C)\N)c1ccccc1NC

InChI:

InChI=1/C18H18N6O/c1-11-12-7-3-6-10-15(12)22-18(21-11)24-17(19)23-16(25)13-8-4-5-9-14(13)20-2/h3-10,20H,1-2H3,(H3,19,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5972 kcal/mol

Physical Properties
Molecular Weight: 334.383 g/mol	logS: -5.24529	SlogP: 2.54692	Reactive groups: 0

Topological Properties
Globularity: 0.0161704	Sterimol/B1: 2.68431	Sterimol/B2: 2.97774	Sterimol/B3: 4.63525
Sterimol/B4: 6.62432	Sterimol/L: 15.8579

Surface and Volume Properties
Accessible surface: 561.977	Positive charged surface: 375.777	Negative charged surface: 180.64	Volume: 316.375
Hydrophobic surface: 408.144	Hydrophilic surface: 153.833

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.