MMsINC Database Search


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MMsINC code: MMs03932685

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

[nH]1c2cc(ncc2c2c1cccc2)C

InChI:

InChI=1/C12H10N2/c1-8-6-12-10(7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5588 kcal/mol

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -2.57671	SlogP: 3.02452	Reactive groups: 0

Topological Properties
Globularity: 0.00726327	Sterimol/B1: 2.09805	Sterimol/B2: 2.51195	Sterimol/B3: 3.91037
Sterimol/B4: 4.11629	Sterimol/L: 12.7771

Surface and Volume Properties
Accessible surface: 388.012	Positive charged surface: 228.793	Negative charged surface: 147.752	Volume: 185.25
Hydrophobic surface: 352.638	Hydrophilic surface: 35.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.