MMsINC Database Search


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MMsINC code: MMs02115581

Type: Neutral
Formula: C₁₃H₈N₄

SMILES:

[nH]1nc(-c2ccccc2)c(c1)C=C(C#N)C#N

InChI:

InChI=1/C13H8N4/c14-7-10(8-15)6-12-9-16-17-13(12)11-4-2-1-3-5-11/h1-6,9H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8877 kcal/mol

Physical Properties
Molecular Weight: 220.235 g/mol	logS: -3.45981	SlogP: 2.50727	Reactive groups: 0

Topological Properties
Globularity: 0.036514	Sterimol/B1: 2.62612	Sterimol/B2: 2.92859	Sterimol/B3: 4.84537
Sterimol/B4: 5.76046	Sterimol/L: 12.8344

Surface and Volume Properties
Accessible surface: 430.954	Positive charged surface: 211.566	Negative charged surface: 219.388	Volume: 215.125
Hydrophobic surface: 206.165	Hydrophilic surface: 224.789

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.