MMsINC Database Search


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MMsINC code: MMs01082901

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

[nH]1c(-c2ccccc2)c(N)cc1-c1ccccc1

InChI:

InChI=1/C16H14N2/c17-14-11-15(12-7-3-1-4-8-12)18-16(14)13-9-5-2-6-10-13/h1-11,18H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1648 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -4.33934	SlogP: 3.9309	Reactive groups: 0

Topological Properties
Globularity: 0.0252575	Sterimol/B1: 2.72121	Sterimol/B2: 2.97187	Sterimol/B3: 3.46338
Sterimol/B4: 5.76292	Sterimol/L: 15.3062

Surface and Volume Properties
Accessible surface: 473.251	Positive charged surface: 263.001	Negative charged surface: 210.251	Volume: 241.75
Hydrophobic surface: 399.339	Hydrophilic surface: 73.912

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

MMs01082903 CHEMSTAR-ZINC03073614	MMs01082902 CHEMSTAR-ZINC03073614	MMs01082904 CHEMSTAR-ZINC03073614
MMs01082905 CHEMSTAR-ZINC03073614