MMsINC Database Search


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MMsINC code: MMs02092525

Type: Neutral
Formula: C₁₄H₁₀N₂

SMILES:

n1c2c(ccc1-c1ncccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2924 kcal/mol

Physical Properties
Molecular Weight: 206.248 g/mol	logS: -3.07926	SlogP: 3.2968	Reactive groups: 0

Topological Properties
Globularity: 1.69086e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09815	Sterimol/B3: 3.96321
Sterimol/B4: 4.54229	Sterimol/L: 14.1705

Surface and Volume Properties
Accessible surface: 420.346	Positive charged surface: 238.169	Negative charged surface: 176.642	Volume: 210
Hydrophobic surface: 388.873	Hydrophilic surface: 31.473

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.