MMsINC Database Search


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

MMsINC code: MMs00406809

Type: Ionized
Formula: C₁₅H₁₂N₃O₂-

SMILES:

O=C([O-])c1cc2nnn(c2cc1)CCc1ccccc1

InChI:

InChI=1/C15H13N3O2/c19-15(20)12-6-7-14-13(10-12)16-17-18(14)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6097 kcal/mol

Physical Properties
Molecular Weight: 266.28 g/mol	logS: -3.10989	SlogP: 1.30387	Reactive groups: 0

Topological Properties
Globularity: 0.0206665	Sterimol/B1: 2.64731	Sterimol/B2: 2.89173	Sterimol/B3: 3.43496
Sterimol/B4: 5.39141	Sterimol/L: 16.3658

Surface and Volume Properties
Accessible surface: 487.419	Positive charged surface: 224.004	Negative charged surface: 263.415	Volume: 249.875
Hydrophobic surface: 340.237	Hydrophilic surface: 147.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00406808
ASINEX-ZINC04941967