MMsINC Database Search


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

MMsINC code: MMs01692276

Type: Neutral
Formula: C₁₅H₁₂N₄O₂

SMILES:

O=C(NNC(=O)c1ccccc1)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C15H12N4O2/c20-14(10-4-2-1-3-5-10)18-19-15(21)11-6-7-12-13(8-11)17-9-16-12/h1-9H,(H,16,17)(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5635 kcal/mol

Physical Properties
Molecular Weight: 280.287 g/mol	logS: -4.0031	SlogP: 1.6377	Reactive groups: 0

Topological Properties
Globularity: 2.53519e-07	Sterimol/B1: 2.09774	Sterimol/B2: 2.10426	Sterimol/B3: 3.49258
Sterimol/B4: 4.42371	Sterimol/L: 18.3459

Surface and Volume Properties
Accessible surface: 511.773	Positive charged surface: 280.769	Negative charged surface: 231.004	Volume: 256.25
Hydrophobic surface: 363.996	Hydrophilic surface: 147.777

Pharmacophoric Properties
Hydrogen bond donors: 4	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.