MMsINC Database Search


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MMsINC code: MMs03218462

Type: Neutral
Formula: C₁₃H₁₀N₂

SMILES:

n1c2cc(N)ccc2c2c(cccc2)c1

InChI:

InChI=1/C13H10N2/c14-10-5-6-12-11-4-2-1-3-9(11)8-15-13(12)7-10/h1-8H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5625 kcal/mol

Physical Properties
Molecular Weight: 194.237 g/mol	logS: -3.57218	SlogP: 2.9702	Reactive groups: 0

Topological Properties
Globularity: 1.05127e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09972	Sterimol/B3: 3.65974
Sterimol/B4: 4.83024	Sterimol/L: 12.8981

Surface and Volume Properties
Accessible surface: 391.659	Positive charged surface: 227.502	Negative charged surface: 147.55	Volume: 194.875
Hydrophobic surface: 309.495	Hydrophilic surface: 82.164

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.