MMsINC Database Search


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

MMsINC code: MMs02629381

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

O=C1N(CNc2c3c(nccc3)ccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C18H13N3O2/c22-17-12-5-1-2-6-13(12)18(23)21(17)11-20-16-9-3-8-15-14(16)7-4-10-19-15/h1-10,20H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9486 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -3.81957	SlogP: 2.9004	Reactive groups: 0

Topological Properties
Globularity: 0.133969	Sterimol/B1: 2.43956	Sterimol/B2: 3.92554	Sterimol/B3: 5.56308
Sterimol/B4: 5.6129	Sterimol/L: 15.0499

Surface and Volume Properties
Accessible surface: 528.783	Positive charged surface: 306.51	Negative charged surface: 215.78	Volume: 282.5
Hydrophobic surface: 418.439	Hydrophilic surface: 110.344

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.