MMsINC Database Search


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MMsINC code: MMs02757843

Type: Neutral
Formula: C₁₆H₁₁N₃

SMILES:

n1c(n(cc1C#N)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H11N3/c17-11-14-12-19(15-9-5-2-6-10-15)16(18-14)13-7-3-1-4-8-13/h1-10,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3202 kcal/mol

Physical Properties
Molecular Weight: 245.285 g/mol	logS: -4.89648	SlogP: 3.41098	Reactive groups: 0

Topological Properties
Globularity: 0.110484	Sterimol/B1: 2.63681	Sterimol/B2: 2.9793	Sterimol/B3: 3.81104
Sterimol/B4: 9.67253	Sterimol/L: 11.7834

Surface and Volume Properties
Accessible surface: 466.551	Positive charged surface: 248.917	Negative charged surface: 217.634	Volume: 245.5
Hydrophobic surface: 347.451	Hydrophilic surface: 119.1

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.