MMsINC Database Search


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MMsINC code: MMs02305841

Type: Neutral
Formula: C₁₅H₁₄N₂

SMILES:

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

InChI:

InChI=1/C15H14N2/c1-3-7-14(8-4-1)11-16-13-17-12-15-9-5-2-6-10-15/h1-12H,13H2/b16-11+,17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3682 kcal/mol

Physical Properties
Molecular Weight: 222.291 g/mol	logS: -3.08648	SlogP: 3.1821	Reactive groups: 0

Topological Properties
Globularity: 0.0669268	Sterimol/B1: 2.27384	Sterimol/B2: 3.09257	Sterimol/B3: 3.95068
Sterimol/B4: 5.32655	Sterimol/L: 16.0146

Surface and Volume Properties
Accessible surface: 502.079	Positive charged surface: 308.917	Negative charged surface: 193.162	Volume: 241.5
Hydrophobic surface: 447.053	Hydrophilic surface: 55.026

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.