MMsINC Database Search


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MMsINC code: MMs00002994

Type: Neutral
Formula: C₁₅H₁₂N₂

SMILES:

[nH]1nc(cc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C15H12N2/c1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0988 kcal/mol

Physical Properties
Molecular Weight: 220.275 g/mol	logS: -4.61128	SlogP: 3.7437	Reactive groups: 0

Topological Properties
Globularity: 6.16017e-07	Sterimol/B1: 2.09815	Sterimol/B2: 2.10237	Sterimol/B3: 3.46666
Sterimol/B4: 4.7154	Sterimol/L: 15.3541

Surface and Volume Properties
Accessible surface: 453.206	Positive charged surface: 230.751	Negative charged surface: 222.455	Volume: 228.75
Hydrophobic surface: 389.525	Hydrophilic surface: 63.681

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.