MMsINC Database Search


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MMsINC code: MMs02100886

Type: Neutral
Formula: C₁₆H₁₀N₄O

SMILES:

O=C(c1c(C#N)c([nH]c1C)C(C#N)C#N)c1ccccc1

InChI:

InChI=1/C16H10N4O/c1-10-14(16(21)11-5-3-2-4-6-11)13(9-19)15(20-10)12(7-17)8-18/h2-6,12,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6953 kcal/mol

Physical Properties
Molecular Weight: 274.283 g/mol	logS: -3.38248	SlogP: 2.55657	Reactive groups: 0

Topological Properties
Globularity: 0.166104	Sterimol/B1: 2.17985	Sterimol/B2: 3.85313	Sterimol/B3: 4.6501
Sterimol/B4: 7.49552	Sterimol/L: 14.6039

Surface and Volume Properties
Accessible surface: 513.245	Positive charged surface: 229.763	Negative charged surface: 283.481	Volume: 262.75
Hydrophobic surface: 256.967	Hydrophilic surface: 256.278

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

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Ions/Tautomers related molecules: no related molecules available.