MMsINC Database Search


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

MMsINC code: MMs00374308

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

o1cccc1CNC(=O)Cn1cc(c2c1cccc2)C#N

InChI:

InChI=1/C16H13N3O2/c17-8-12-10-19(15-6-2-1-5-14(12)15)11-16(20)18-9-13-4-3-7-21-13/h1-7,10H,9,11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1208 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.61176	SlogP: 2.95518	Reactive groups: 0

Topological Properties
Globularity: 0.0384888	Sterimol/B1: 2.89692	Sterimol/B2: 3.06383	Sterimol/B3: 3.54985
Sterimol/B4: 7.36718	Sterimol/L: 15.9839

Surface and Volume Properties
Accessible surface: 538.414	Positive charged surface: 286.256	Negative charged surface: 246.314	Volume: 269.875
Hydrophobic surface: 385.92	Hydrophilic surface: 152.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.