MMsINC Database Search


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MMsINC code: MMs02177889

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

Nc1cc(N)ccc1\C=C/c1ccccc1

InChI:

InChI=1/C14H14N2/c15-13-9-8-12(14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10H,15-16H2/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7123 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -3.38737	SlogP: 3.0214	Reactive groups: 0

Topological Properties
Globularity: 0.13173	Sterimol/B1: 2.63982	Sterimol/B2: 2.90021	Sterimol/B3: 4.04912
Sterimol/B4: 6.28078	Sterimol/L: 11.5793

Surface and Volume Properties
Accessible surface: 419.694	Positive charged surface: 268.573	Negative charged surface: 151.12	Volume: 219.375
Hydrophobic surface: 306.18	Hydrophilic surface: 113.514

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.