MMsINC Database Search


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MMsINC code: MMs01293536

Type: Neutral
Formula: C₁₆H₁₁N₅

SMILES:

n1n(cc(C=C(C#N)C#N)c1-c1ccccc1)CCC#N

InChI:

InChI=1/C16H11N5/c17-7-4-8-21-12-15(9-13(10-18)11-19)16(20-21)14-5-2-1-3-6-14/h1-3,5-6,9,12H,4,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9199 kcal/mol

Physical Properties
Molecular Weight: 273.299 g/mol	logS: -3.61311	SlogP: 3.16075	Reactive groups: 0

Topological Properties
Globularity: 0.0562839	Sterimol/B1: 2.86452	Sterimol/B2: 3.14363	Sterimol/B3: 3.14961
Sterimol/B4: 9.30098	Sterimol/L: 14.8255

Surface and Volume Properties
Accessible surface: 527.783	Positive charged surface: 281.182	Negative charged surface: 246.601	Volume: 270.75
Hydrophobic surface: 279.866	Hydrophilic surface: 247.917

Pharmacophoric Properties
Hydrogen bond donors: 0	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.