MMsINC Database Search


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

MMsINC code: MMs02678625

Type: Neutral
Formula: C₁₅H₁₂N₄O

SMILES:

O=C(Nc1cc2c(nc1)cccc2)c1ncc(nc1)C

InChI:

InChI=1/C15H12N4O/c1-10-7-17-14(9-16-10)15(20)19-12-6-11-4-2-3-5-13(11)18-8-12/h2-9H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.859 kcal/mol

Physical Properties
Molecular Weight: 264.288 g/mol	logS: -1.89344	SlogP: 2.58552	Reactive groups: 0

Topological Properties
Globularity: 0.00997588	Sterimol/B1: 2.46276	Sterimol/B2: 2.59654	Sterimol/B3: 3.72044
Sterimol/B4: 4.55566	Sterimol/L: 17.162

Surface and Volume Properties
Accessible surface: 493.489	Positive charged surface: 329.814	Negative charged surface: 158.557	Volume: 249.25
Hydrophobic surface: 401.874	Hydrophilic surface: 91.615

Pharmacophoric Properties
Hydrogen bond donors: 1	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.