MMsINC Database Search


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MMsINC code: MMs01243522

Type: Neutral
Formula: C₁₇H₁₂N₂

SMILES:

[nH]1cc(c2c1cccc2)\C=C/1\c2c(N=C\1)cccc2

InChI:

InChI=1/C17H12N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-11,18H/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5117 kcal/mol

Physical Properties
Molecular Weight: 244.297 g/mol	logS: -4.23733	SlogP: 4.4244	Reactive groups: 0

Topological Properties
Globularity: 0.00774072	Sterimol/B1: 2.10491	Sterimol/B2: 2.48396	Sterimol/B3: 2.79425
Sterimol/B4: 5.92254	Sterimol/L: 15.7133

Surface and Volume Properties
Accessible surface: 467.622	Positive charged surface: 245.793	Negative charged surface: 216.384	Volume: 245.75
Hydrophobic surface: 383.577	Hydrophilic surface: 84.045

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.