MMsINC Database Search


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MMsINC code: MMs02214073

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

[nH]1nc(cc1-c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C16H14N2/c1-3-7-13(8-4-1)11-15-12-16(18-17-15)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2678 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -4.17195	SlogP: 3.66747	Reactive groups: 0

Topological Properties
Globularity: 0.0746811	Sterimol/B1: 2.4782	Sterimol/B2: 3.60119	Sterimol/B3: 3.89746
Sterimol/B4: 5.24333	Sterimol/L: 15.4218

Surface and Volume Properties
Accessible surface: 480.026	Positive charged surface: 267.533	Negative charged surface: 212.494	Volume: 244.125
Hydrophobic surface: 429.853	Hydrophilic surface: 50.173

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.