MMsINC Database Search


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

MMsINC code: MMs03398401

Type: Neutral
Formula: C₂₀H₁₃N₃O₂

SMILES:

O1CC(=Cc2c1cccc2)\C=C(/C#N)\c1nc(O)c2c(n1)cccc2

InChI:

InChI=1/C20H13N3O2/c21-11-15(10-13-9-14-5-1-4-8-18(14)25-12-13)19-22-17-7-3-2-6-16(17)20(24)23-19/h1-10H,12H2,(H,22,23,24)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7547 kcal/mol

Physical Properties
Molecular Weight: 327.343 g/mol	logS: -5.26442	SlogP: 3.71838	Reactive groups: 0

Topological Properties
Globularity: 0.0391049	Sterimol/B1: 2.46884	Sterimol/B2: 2.95184	Sterimol/B3: 4.42146
Sterimol/B4: 5.83033	Sterimol/L: 18.4396

Surface and Volume Properties
Accessible surface: 579.38	Positive charged surface: 328.727	Negative charged surface: 245.43	Volume: 306.375
Hydrophobic surface: 408.829	Hydrophilic surface: 170.551

Pharmacophoric Properties
Hydrogen bond donors: 1	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.