MMsINC Database Search


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MMsINC code: MMs02178043

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

n1c2c(ccc1C)cc1nc(ccc1c2)C

InChI:

InChI=1/C14H12N2/c1-9-3-5-11-8-14-12(7-13(11)15-9)6-4-10(2)16-14/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1275 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -3.18874	SlogP: 3.39984	Reactive groups: 0

Topological Properties
Globularity: 0.00922648	Sterimol/B1: 2.09717	Sterimol/B2: 2.51191	Sterimol/B3: 3.56374
Sterimol/B4: 5.08867	Sterimol/L: 14.2807

Surface and Volume Properties
Accessible surface: 433.219	Positive charged surface: 253.024	Negative charged surface: 169.011	Volume: 213
Hydrophobic surface: 398.163	Hydrophilic surface: 35.056

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.