MMsINC Database Search


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

MMsINC code: MMs00383566

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

o1cccc1-c1cc(nc(N)c1C#N)-c1ccc(OC)cc1

InChI:

InChI=1/C17H13N3O2/c1-21-12-6-4-11(5-7-12)15-9-13(16-3-2-8-22-16)14(10-18)17(19)20-15/h2-9H,1H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7969 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -4.9492	SlogP: 3.47108	Reactive groups: 0

Topological Properties
Globularity: 0.0158687	Sterimol/B1: 2.81697	Sterimol/B2: 2.91089	Sterimol/B3: 4.04241
Sterimol/B4: 7.10722	Sterimol/L: 15.8122

Surface and Volume Properties
Accessible surface: 533.336	Positive charged surface: 305.502	Negative charged surface: 222.298	Volume: 277.125
Hydrophobic surface: 374.511	Hydrophilic surface: 158.825

Pharmacophoric Properties
Hydrogen bond donors: 1	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.