MMsINC Database Search


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

MMsINC code: MMs01223279

Type: Neutral
Formula: C₁₅H₁₂N₄O₂

SMILES:

Oc1ccccc1C(=O)NNc1ncnc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1552 kcal/mol

Physical Properties
Molecular Weight: 280.287 g/mol	logS: -3.75101	SlogP: 2.0923	Reactive groups: 0

Topological Properties
Globularity: 0.00120074	Sterimol/B1: 2.14328	Sterimol/B2: 2.20057	Sterimol/B3: 2.54042
Sterimol/B4: 6.93004	Sterimol/L: 16.3879

Surface and Volume Properties
Accessible surface: 504.888	Positive charged surface: 288.768	Negative charged surface: 210.584	Volume: 255.25
Hydrophobic surface: 340.375	Hydrophilic surface: 164.513

Pharmacophoric Properties
Hydrogen bond donors: 3	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.