MMsINC Database Search


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MMsINC code: MMs00597088

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

n1c2c(ncc1-c1cc(C)c(cc1)C)cccc2

InChI:

InChI=1/C16H14N2/c1-11-7-8-13(9-12(11)2)16-10-17-14-5-3-4-6-15(14)18-16/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4716 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -4.0271	SlogP: 3.91364	Reactive groups: 0

Topological Properties
Globularity: 0.00744906	Sterimol/B1: 2.21461	Sterimol/B2: 2.5145	Sterimol/B3: 3.94821
Sterimol/B4: 4.61043	Sterimol/L: 15.1019

Surface and Volume Properties
Accessible surface: 468.036	Positive charged surface: 271.349	Negative charged surface: 191.376	Volume: 242
Hydrophobic surface: 427.702	Hydrophilic surface: 40.334

Pharmacophoric Properties
Hydrogen bond donors: 0	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.