MMsINC Database Search


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

MMsINC code: MMs00924532

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

o1c2c(cc1C(=O)NCc1ncccc1)c(nc1c2cccc1)C

InChI:

InChI=1/C19H15N3O2/c1-12-15-10-17(19(23)21-11-13-6-4-5-9-20-13)24-18(15)14-7-2-3-8-16(14)22-12/h2-10H,11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.252 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -4.69387	SlogP: 3.88082	Reactive groups: 0

Topological Properties
Globularity: 0.0325916	Sterimol/B1: 2.16103	Sterimol/B2: 3.4895	Sterimol/B3: 3.75261
Sterimol/B4: 8.78741	Sterimol/L: 16.0905

Surface and Volume Properties
Accessible surface: 579.02	Positive charged surface: 354.358	Negative charged surface: 213.806	Volume: 301.25
Hydrophobic surface: 490.988	Hydrophilic surface: 88.032

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.