MMsINC Database Search


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MMsINC code: MMs02180957

Type: Neutral
Formula: C₁₄H₁₀N₂

SMILES:

n1cc2c(cc1-c1ccccc1)ccnc2

InChI:

InChI=1/C14H10N2/c1-2-4-11(5-3-1)14-8-12-6-7-15-9-13(12)10-16-14/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0129 kcal/mol

Physical Properties
Molecular Weight: 206.248 g/mol	logS: -3.14166	SlogP: 3.2968	Reactive groups: 0

Topological Properties
Globularity: 1.77632e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09837	Sterimol/B3: 3.71998
Sterimol/B4: 4.72523	Sterimol/L: 13.5297

Surface and Volume Properties
Accessible surface: 418.619	Positive charged surface: 258.372	Negative charged surface: 143.641	Volume: 209.25
Hydrophobic surface: 390.286	Hydrophilic surface: 28.333

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.