MMsINC Database Search


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MMsINC code: MMs01972527

Type: Neutral
Formula: C₁₂H₈N₂

SMILES:

n1c2c(c3c(nccc3)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4528 kcal/mol

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

Topological Properties
Globularity: 1.92972e-07	Sterimol/B1: 2.09702	Sterimol/B2: 2.09872	Sterimol/B3: 2.52967
Sterimol/B4: 5.97402	Sterimol/L: 12.0229

Surface and Volume Properties
Accessible surface: 362.894	Positive charged surface: 219.423	Negative charged surface: 132.4	Volume: 178.75
Hydrophobic surface: 319.91	Hydrophilic surface: 42.984

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.