MMsINC Database Search


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

MMsINC code: MMs02587612

Type: Neutral
Formula: C₂₀H₁₃N₃O₂

SMILES:

O1c2c(ccc3c2cccc3)C(=O)C(c2[nH]c3c(n2)cccc3)=C1N

InChI:

InChI=1/C20H13N3O2/c21-19-16(20-22-14-7-3-4-8-15(14)23-20)17(24)13-10-9-11-5-1-2-6-12(11)18(13)25-19/h1-10H,21H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0373 kcal/mol

Physical Properties
Molecular Weight: 327.343 g/mol	logS: -6.4348	SlogP: 3.6187	Reactive groups: 1

Topological Properties
Globularity: 0.000492867	Sterimol/B1: 2.19497	Sterimol/B2: 2.20788	Sterimol/B3: 4.03886
Sterimol/B4: 5.17589	Sterimol/L: 17.8448

Surface and Volume Properties
Accessible surface: 543.167	Positive charged surface: 306.471	Negative charged surface: 226.447	Volume: 298.5
Hydrophobic surface: 439.633	Hydrophilic surface: 103.534

Pharmacophoric Properties
Hydrogen bond donors: 3	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.