MMsINC Database Search


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MMsINC code: MMs00089264

Type: Neutral
Formula: C₁₅H₁₂N₂

SMILES:

n1c2c(cccc2N)c(cc1)-c1ccccc1

InChI:

InChI=1/C15H12N2/c16-14-8-4-7-13-12(9-10-17-15(13)14)11-5-2-1-3-6-11/h1-10H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4906 kcal/mol

Physical Properties
Molecular Weight: 220.275 g/mol	logS: -4.12068	SlogP: 3.484	Reactive groups: 0

Topological Properties
Globularity: 0.0486441	Sterimol/B1: 2.88869	Sterimol/B2: 3.00052	Sterimol/B3: 4.11715
Sterimol/B4: 5.80992	Sterimol/L: 13.3641

Surface and Volume Properties
Accessible surface: 434.512	Positive charged surface: 265.417	Negative charged surface: 160.627	Volume: 224.125
Hydrophobic surface: 360.793	Hydrophilic surface: 73.719

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.