MMsINC Database Search


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MMsINC code: MMs00518129

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

n1c2c(CCCC2)c(c2c1cccc2)C#N

InChI:

InChI=1/C14H12N2/c15-9-12-10-5-1-3-7-13(10)16-14-8-4-2-6-11(12)14/h1,3,5,7H,2,4,6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5296 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -3.41316	SlogP: 2.98522	Reactive groups: 0

Topological Properties
Globularity: 0.0353182	Sterimol/B1: 2.94125	Sterimol/B2: 2.95957	Sterimol/B3: 4.60288
Sterimol/B4: 5.36819	Sterimol/L: 12.1207

Surface and Volume Properties
Accessible surface: 412.499	Positive charged surface: 244.539	Negative charged surface: 162.424	Volume: 213.125
Hydrophobic surface: 334.811	Hydrophilic surface: 77.688

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.