MMsINC Database Search


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

MMsINC code: MMs02586428

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

Oc1cc(C)c(N2CC(=O)C(c3[nH]c4c(n3)cccc4)=C2N)cc1

InChI:

InChI=1/C18H16N4O2/c1-10-8-11(23)6-7-14(10)22-9-15(24)16(17(22)19)18-20-12-4-2-3-5-13(12)21-18/h2-8,23H,9,19H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8762 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -3.9387	SlogP: 2.29352	Reactive groups: 1

Topological Properties
Globularity: 0.0719651	Sterimol/B1: 2.19919	Sterimol/B2: 4.62918	Sterimol/B3: 4.70615
Sterimol/B4: 6.14714	Sterimol/L: 17.79

Surface and Volume Properties
Accessible surface: 550.192	Positive charged surface: 339.927	Negative charged surface: 210.264	Volume: 299.75
Hydrophobic surface: 383.082	Hydrophilic surface: 167.11

Pharmacophoric Properties
Hydrogen bond donors: 4	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.