MMsINC Database Search


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MMsINC code: MMs02278852

Type: Neutral
Formula: C₁₃H₉N

SMILES:

N#C\C=C\c1cc2c(cc1)cccc2

InChI:

InChI=1/C13H9N/c14-9-3-4-11-7-8-12-5-1-2-6-13(12)10-11/h1-8,10H/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3224 kcal/mol

Physical Properties
Molecular Weight: 179.222 g/mol	logS: -4.11951	SlogP: 3.37658	Reactive groups: 0

Topological Properties
Globularity: 9.55084e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09859	Sterimol/B3: 3.88583
Sterimol/B4: 4.40669	Sterimol/L: 14.2553

Surface and Volume Properties
Accessible surface: 403.74	Positive charged surface: 187.101	Negative charged surface: 205.567	Volume: 190.875
Hydrophobic surface: 317.664	Hydrophilic surface: 86.076

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.