MMsINC Database Search


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MMsINC code: MMs01741346

Type: Neutral
Formula: C₁₅H₁₄N₂

SMILES:

[nH]1c2c(cc1-c1cc(N)ccc1)cc(cc2)C

InChI:

InChI=1/C15H14N2/c1-10-5-6-14-12(7-10)9-15(17-14)11-3-2-4-13(16)8-11/h2-9,17H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3345 kcal/mol

Physical Properties
Molecular Weight: 222.291 g/mol	logS: -4.26476	SlogP: 3.72552	Reactive groups: 0

Topological Properties
Globularity: 0.00358	Sterimol/B1: 2.10399	Sterimol/B2: 2.51228	Sterimol/B3: 3.75836
Sterimol/B4: 4.91565	Sterimol/L: 14.9764

Surface and Volume Properties
Accessible surface: 461.655	Positive charged surface: 260.492	Negative charged surface: 195.534	Volume: 230.625
Hydrophobic surface: 378.368	Hydrophilic surface: 83.287

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.