MMsINC Database Search


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

MMsINC code: MMs01027984

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C1N(N=C(n2c1ccc2)C)CC(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C17H18N4O2/c1-11-6-4-7-12(2)16(11)18-15(22)10-21-17(23)14-8-5-9-20(14)13(3)19-21/h4-9H,10H2,1-3H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.278 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -2.98274	SlogP: 2.38094	Reactive groups: 0

Topological Properties
Globularity: 0.0995029	Sterimol/B1: 2.49031	Sterimol/B2: 3.64288	Sterimol/B3: 4.08741
Sterimol/B4: 6.88701	Sterimol/L: 15.0526

Surface and Volume Properties
Accessible surface: 553.14	Positive charged surface: 326.614	Negative charged surface: 226.526	Volume: 297.375
Hydrophobic surface: 446.158	Hydrophilic surface: 106.982

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.