MMsINC Database Search


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MMsINC code: MMs02307068

Type: Neutral
Formula: C₁₈H₁₂N₂

SMILES:

[nH]1c2c(c3c1cccc3)cc1[nH]c3c(c1c2)cccc3

InChI:

InChI=1/C18H12N2/c1-3-7-15-11(5-1)13-9-18-14(10-17(13)19-15)12-6-2-4-8-16(12)20-18/h1-10,19-20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1547 kcal/mol

Physical Properties
Molecular Weight: 256.308 g/mol	logS: -5.65804	SlogP: 4.9556	Reactive groups: 0

Topological Properties
Globularity: 3.65573e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09896	Sterimol/B3: 2.91887
Sterimol/B4: 5.17079	Sterimol/L: 16.1313

Surface and Volume Properties
Accessible surface: 481.981	Positive charged surface: 235.292	Negative charged surface: 224.976	Volume: 253
Hydrophobic surface: 436.241	Hydrophilic surface: 45.74

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: 0

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Ions/Tautomers related molecules: no related molecules available.