MMsINC Database Search


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MMsINC code: MMs02175552

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

[nH]1c2c(cc1-c1ccccc1N)cccc2

InChI:

InChI=1/C14H12N2/c15-12-7-3-2-6-11(12)14-9-10-5-1-4-8-13(10)16-14/h1-9,16H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.953 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -3.79084	SlogP: 3.4171	Reactive groups: 0

Topological Properties
Globularity: 0.0298513	Sterimol/B1: 2.36561	Sterimol/B2: 2.91003	Sterimol/B3: 3.19888
Sterimol/B4: 4.7888	Sterimol/L: 13.8298

Surface and Volume Properties
Accessible surface: 429.177	Positive charged surface: 237.504	Negative charged surface: 185.83	Volume: 214
Hydrophobic surface: 368.396	Hydrophilic surface: 60.781

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.