MMsINC Database Search


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

MMsINC code: MMs03677486

Type: Ionized
Formula: C₂₀H₁₄N₃O₂-

SMILES:

O=C([O-])c1ccccc1-c1ccc(cc1)Cn1nnc2c1cccc2

InChI:

InChI=1/C20H15N3O2/c24-20(25)17-6-2-1-5-16(17)15-11-9-14(10-12-15)13-23-19-8-4-3-7-18(19)21-22-23/h1-12H,13H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6163 kcal/mol

Physical Properties
Molecular Weight: 328.351 g/mol	logS: -5.4748	SlogP: 2.7765	Reactive groups: 0

Topological Properties
Globularity: 0.106301	Sterimol/B1: 2.49459	Sterimol/B2: 3.24662	Sterimol/B3: 4.76375
Sterimol/B4: 6.8121	Sterimol/L: 15.7667

Surface and Volume Properties
Accessible surface: 568.795	Positive charged surface: 271.354	Negative charged surface: 295.51	Volume: 312.875
Hydrophobic surface: 429.619	Hydrophilic surface: 139.176

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:

MMs03677485
PUBCHEM-ZINC06343822