MMsINC Database Search


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

MMsINC code: MMs01680226

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O(C)c1ccc(cc1)-c1[nH]ncc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H14N4O/c1-22-12-8-6-11(7-9-12)16-13(10-18-21-16)17-19-14-4-2-3-5-15(14)20-17/h2-10H,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0237 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -5.37184	SlogP: 3.6286	Reactive groups: 0

Topological Properties
Globularity: 0.0445972	Sterimol/B1: 2.50676	Sterimol/B2: 2.54021	Sterimol/B3: 3.57009
Sterimol/B4: 9.46493	Sterimol/L: 13.1762

Surface and Volume Properties
Accessible surface: 512.231	Positive charged surface: 331.853	Negative charged surface: 180.378	Volume: 277.5
Hydrophobic surface: 414.331	Hydrophilic surface: 97.9

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.