MMsINC Database Search


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MMsINC code: MMs02819278

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

n1cc2n(ccc2cc1)Cc1ccccc1

InChI:

InChI=1/C14H12N2/c1-2-4-12(5-3-1)11-16-9-7-13-6-8-15-10-14(13)16/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0955 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -2.07855	SlogP: 3.351	Reactive groups: 0

Topological Properties
Globularity: 0.135525	Sterimol/B1: 2.11575	Sterimol/B2: 3.42304	Sterimol/B3: 4.76494
Sterimol/B4: 5.313	Sterimol/L: 11.96

Surface and Volume Properties
Accessible surface: 420.595	Positive charged surface: 255.538	Negative charged surface: 159.481	Volume: 215.25
Hydrophobic surface: 380.059	Hydrophilic surface: 40.536

Pharmacophoric Properties
Hydrogen bond donors: 0	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.