MMsINC Database Search


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MMsINC code: MMs03242000

Type: Neutral
Formula: C₁₇H₁₄N₂

SMILES:

n1ccccc1C(c1ccccc1)c1ccncc1

InChI:

InChI=1/C17H14N2/c1-2-6-14(7-3-1)17(15-9-12-18-13-10-15)16-8-4-5-11-19-16/h1-13,17H/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3314 kcal/mol

Physical Properties
Molecular Weight: 246.313 g/mol	logS: -2.46691	SlogP: 3.6568	Reactive groups: 0

Topological Properties
Globularity: 0.237681	Sterimol/B1: 3.31807	Sterimol/B2: 3.3946	Sterimol/B3: 4.45432
Sterimol/B4: 7.41749	Sterimol/L: 11.6027

Surface and Volume Properties
Accessible surface: 464.698	Positive charged surface: 313.605	Negative charged surface: 151.092	Volume: 253
Hydrophobic surface: 436.744	Hydrophilic surface: 27.954

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.