MMsINC Database Search


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MMsINC code: MMs00012161

Type: Neutral
Formula: C₁₂H₉N

SMILES:

[nH]1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3473 kcal/mol

Physical Properties
Molecular Weight: 167.211 g/mol	logS: -3.52146	SlogP: 3.3211	Reactive groups: 0

Topological Properties
Globularity: 1.07275e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09862	Sterimol/B3: 2.84677
Sterimol/B4: 5.09841	Sterimol/L: 11.9328

Surface and Volume Properties
Accessible surface: 366	Positive charged surface: 185.226	Negative charged surface: 169.918	Volume: 176.75
Hydrophobic surface: 343.13	Hydrophilic surface: 22.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.