MMsINC Database Search


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MMsINC code: MMs03241641

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

n1(cc(c2c1cccc2)\C=N\c1ccccc1)C

InChI:

InChI=1/C16H14N2/c1-18-12-13(15-9-5-6-10-16(15)18)11-17-14-7-3-2-4-8-14/h2-12H,1H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3871 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -3.49353	SlogP: 4.2881	Reactive groups: 0

Topological Properties
Globularity: 0.0285607	Sterimol/B1: 2.34538	Sterimol/B2: 2.51835	Sterimol/B3: 3.14177
Sterimol/B4: 7.37867	Sterimol/L: 14.5485

Surface and Volume Properties
Accessible surface: 484.244	Positive charged surface: 290.577	Negative charged surface: 187.827	Volume: 246.75
Hydrophobic surface: 451.855	Hydrophilic surface: 32.389

Pharmacophoric Properties
Hydrogen bond donors: 0	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.