MMsINC Database Search


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

MMsINC code: MMs03470628

Type: Neutral
Formula: C₁₅H₁₀N₄O

SMILES:

O=C1N=C(Nc2c1[nH]c1c2cccc1)c1ncccc1

InChI:

InChI=1/C15H10N4O/c20-15-13-12(9-5-1-2-6-10(9)17-13)18-14(19-15)11-7-3-4-8-16-11/h1-8,17H,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.201 kcal/mol

Physical Properties
Molecular Weight: 262.272 g/mol	logS: -3.29695	SlogP: 2.5754	Reactive groups: 0

Topological Properties
Globularity: 1.01408e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09897	Sterimol/B3: 2.50754
Sterimol/B4: 7.39138	Sterimol/L: 15.2593

Surface and Volume Properties
Accessible surface: 472.087	Positive charged surface: 265.639	Negative charged surface: 200.604	Volume: 242.25
Hydrophobic surface: 345.348	Hydrophilic surface: 126.739

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.