MMsINC Database Search


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MMsINC code: MMs01892986

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

N(=C(\N)/c1ccccc1)/c1ccc(cc1)C

InChI:

InChI=1/C14H14N2/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h2-10H,1H3,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5115 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -4.02955	SlogP: 3.03202	Reactive groups: 0

Topological Properties
Globularity: 0.147539	Sterimol/B1: 3.2105	Sterimol/B2: 3.62452	Sterimol/B3: 4.42678
Sterimol/B4: 5.32585	Sterimol/L: 11.5106

Surface and Volume Properties
Accessible surface: 434.633	Positive charged surface: 271.321	Negative charged surface: 163.312	Volume: 220.75
Hydrophobic surface: 356.254	Hydrophilic surface: 78.379

Pharmacophoric Properties
Hydrogen bond donors: 1	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.