MMsINC Database Search


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

MMsINC code: MMs02291792

Type: Neutral
Formula: C₁₅H₁₂N₄O₃

SMILES:

O=C1N(c2ccccc2)C(=O)NN1C(=O)Nc1ccccc1

InChI:

InChI=1/C15H12N4O3/c20-13(16-11-7-3-1-4-8-11)19-15(22)18(14(21)17-19)12-9-5-2-6-10-12/h1-10H,(H,16,20)(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2947 kcal/mol

Physical Properties
Molecular Weight: 296.286 g/mol	logS: -3.75789	SlogP: 2.7853	Reactive groups: 0

Topological Properties
Globularity: 0.00992049	Sterimol/B1: 2.62409	Sterimol/B2: 2.62679	Sterimol/B3: 3.48346
Sterimol/B4: 5.10399	Sterimol/L: 17.4067

Surface and Volume Properties
Accessible surface: 506.337	Positive charged surface: 268.968	Negative charged surface: 237.368	Volume: 263
Hydrophobic surface: 363.132	Hydrophilic surface: 143.205

Pharmacophoric Properties
Hydrogen bond donors: 2	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.