MMsINC Database Search


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MMsINC code: MMs00478192

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

n1ccccc1N\C(=C\C)\c1ccccc1

InChI:

InChI=1/C14H14N2/c1-2-13(12-8-4-3-5-9-12)16-14-10-6-7-11-15-14/h2-11H,1H3,(H,15,16)/b13-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3912 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -2.58109	SlogP: 3.5545	Reactive groups: 0

Topological Properties
Globularity: 0.240209	Sterimol/B1: 2.49023	Sterimol/B2: 3.28326	Sterimol/B3: 4.42607
Sterimol/B4: 7.23087	Sterimol/L: 11.0909

Surface and Volume Properties
Accessible surface: 440.05	Positive charged surface: 278.102	Negative charged surface: 161.948	Volume: 223.125
Hydrophobic surface: 384.939	Hydrophilic surface: 55.111

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.