MMsINC Database Search


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MMsINC code: MMs02262876

Type: Neutral
Formula: C₁₆H₁₀N₄

SMILES:

n-12c(C=C(c3c-1n(nc3)-c1ccccc1)C#N)ccc2

InChI:

InChI=1/C16H10N4/c17-10-12-9-14-7-4-8-19(14)16-15(12)11-18-20(16)13-5-2-1-3-6-13/h1-9,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1758 kcal/mol

Physical Properties
Molecular Weight: 258.284 g/mol	logS: -3.1528	SlogP: 3.04058	Reactive groups: 0

Topological Properties
Globularity: 0.0451728	Sterimol/B1: 2.84694	Sterimol/B2: 2.91122	Sterimol/B3: 5.19879
Sterimol/B4: 5.37041	Sterimol/L: 13.9839

Surface and Volume Properties
Accessible surface: 465.887	Positive charged surface: 231.007	Negative charged surface: 234.88	Volume: 249.25
Hydrophobic surface: 358.571	Hydrophilic surface: 107.316

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.