MMsINC Database Search


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MMsINC code: MMs02176531

Type: Neutral
Formula: C₁₂H₈N₂

SMILES:

n1c2c(cc3ncccc3c2)ccc1

InChI:

InChI=1/C12H8N2/c1-3-9-7-12-10(4-2-6-14-12)8-11(9)13-5-1/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.388 kcal/mol

Physical Properties
Molecular Weight: 180.21 g/mol	logS: -2.56196	SlogP: 2.783	Reactive groups: 0

Topological Properties
Globularity: 2.148e-07	Sterimol/B1: 2.09787	Sterimol/B2: 2.09821	Sterimol/B3: 3.6479
Sterimol/B4: 4.33143	Sterimol/L: 12.2247

Surface and Volume Properties
Accessible surface: 369.595	Positive charged surface: 225.849	Negative charged surface: 132.674	Volume: 178.375
Hydrophobic surface: 324.629	Hydrophilic surface: 44.966

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.