MMsINC Database Search


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MMsINC code: MMs00510864

Type: Neutral
Formula: C₁₂H₉N

SMILES:

n1c-2c(Cc3c-2cccc3)ccc1

InChI:

InChI=1/C12H9N/c1-2-6-11-9(4-1)8-10-5-3-7-13-12(10)11/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3104 kcal/mol

Physical Properties
Molecular Weight: 167.211 g/mol	logS: -2.67935	SlogP: 2.65277	Reactive groups: 0

Topological Properties
Globularity: 0.0106365	Sterimol/B1: 2.37694	Sterimol/B2: 2.38016	Sterimol/B3: 3.69107
Sterimol/B4: 4.15199	Sterimol/L: 11.9892

Surface and Volume Properties
Accessible surface: 364.612	Positive charged surface: 225.189	Negative charged surface: 133.329	Volume: 173
Hydrophobic surface: 344.248	Hydrophilic surface: 20.364

Pharmacophoric Properties
Hydrogen bond donors: 0	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.