MMsINC Database Search


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MMsINC code: MMs02891079

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

Nc1c2c3c4c(ccc3cc1)c(N)ccc4cc2

InChI:

InChI=1/C16H12N2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-8H,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.494 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -5.91178	SlogP: 3.7484	Reactive groups: 0

Topological Properties
Globularity: 2.22555e-07	Sterimol/B1: 2.0976	Sterimol/B2: 2.09979	Sterimol/B3: 2.55691
Sterimol/B4: 7.66182	Sterimol/L: 12.681

Surface and Volume Properties
Accessible surface: 413.24	Positive charged surface: 222.664	Negative charged surface: 157.363	Volume: 229.375
Hydrophobic surface: 314.421	Hydrophilic surface: 98.819

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.