MMsINC Database Search


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MMsINC code: MMs02992173

Type: Neutral
Formula: C₁₄H₁₂IN

SMILES:

Ic1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C14H12IN/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.842 kcal/mol

Physical Properties
Molecular Weight: 321.161 g/mol	logS: -4.7342	SlogP: 4.6854	Reactive groups: 0

Topological Properties
Globularity: 0.0534595	Sterimol/B1: 2.04718	Sterimol/B2: 2.55107	Sterimol/B3: 3.39968
Sterimol/B4: 8.08532	Sterimol/L: 13.158

Surface and Volume Properties
Accessible surface: 450.937	Positive charged surface: 198.671	Negative charged surface: 242.394	Volume: 239.125
Hydrophobic surface: 428.742	Hydrophilic surface: 22.195

Pharmacophoric Properties
Hydrogen bond donors: 0	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.