MMsINC Database Search


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

MMsINC code: MMs01226096

Type: Neutral
Formula: C₁₆H₁₀N₄O

SMILES:

O=C(Nc1ccc(cc1)C=C(C#N)C#N)c1ccncc1

InChI:

InChI=1/C16H10N4O/c17-10-13(11-18)9-12-1-3-15(4-2-12)20-16(21)14-5-7-19-8-6-14/h1-9H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9752 kcal/mol

Physical Properties
Molecular Weight: 274.283 g/mol	logS: -3.34044	SlogP: 2.76447	Reactive groups: 0

Topological Properties
Globularity: 0.0254311	Sterimol/B1: 2.63367	Sterimol/B2: 3.28863	Sterimol/B3: 3.88786
Sterimol/B4: 4.85952	Sterimol/L: 17.6024

Surface and Volume Properties
Accessible surface: 511.554	Positive charged surface: 287.884	Negative charged surface: 223.67	Volume: 261.75
Hydrophobic surface: 318.935	Hydrophilic surface: 192.619

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.