MMsINC Database Search


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MMsINC code: MMs02791917

Type: Neutral
Formula: C₁₄H₈N₂

SMILES:

N#Cc1cc(ccc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C14H8N2/c15-9-11-4-6-13(7-5-11)14-3-1-2-12(8-14)10-16/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3207 kcal/mol

Physical Properties
Molecular Weight: 204.232 g/mol	logS: -4.51312	SlogP: 3.09697	Reactive groups: 0

Topological Properties
Globularity: 5.85492e-07	Sterimol/B1: 2.09975	Sterimol/B2: 2.10025	Sterimol/B3: 2.47111
Sterimol/B4: 6.41218	Sterimol/L: 14.3949

Surface and Volume Properties
Accessible surface: 424.95	Positive charged surface: 182.814	Negative charged surface: 231.065	Volume: 208.75
Hydrophobic surface: 267.851	Hydrophilic surface: 157.099

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.