MMsINC Database Search


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

MMsINC code: MMs02016757

Type: Neutral
Formula: C₁₅H₁₂N₄O₂

SMILES:

o1c(nnc1NC(=O)c1cc(ccc1)C)-c1ncccc1

InChI:

InChI=1/C15H12N4O2/c1-10-5-4-6-11(9-10)13(20)17-15-19-18-14(21-15)12-7-2-3-8-16-12/h2-9H,1H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4472 kcal/mol

Physical Properties
Molecular Weight: 280.287 g/mol	logS: -5.10822	SlogP: 2.69232	Reactive groups: 0

Topological Properties
Globularity: 0.00201132	Sterimol/B1: 2.10414	Sterimol/B2: 2.48693	Sterimol/B3: 2.51223
Sterimol/B4: 5.69417	Sterimol/L: 18.3964

Surface and Volume Properties
Accessible surface: 522.785	Positive charged surface: 293.908	Negative charged surface: 228.877	Volume: 259.625
Hydrophobic surface: 381.911	Hydrophilic surface: 140.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.