MMsINC Database Search


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MMsINC code: MMs00993799

Type: Neutral
Formula: C₂₀H₁₃IN₂

SMILES:

Ic1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H13IN2/c21-16-11-12-17-18(13-16)23-20(15-9-5-2-6-10-15)19(22-17)14-7-3-1-4-8-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.351 kcal/mol

Physical Properties
Molecular Weight: 408.242 g/mol	logS: -6.46596	SlogP: 5.5684	Reactive groups: 0

Topological Properties
Globularity: 0.0583657	Sterimol/B1: 2.7848	Sterimol/B2: 2.94145	Sterimol/B3: 3.59978
Sterimol/B4: 8.48622	Sterimol/L: 15.097

Surface and Volume Properties
Accessible surface: 562.831	Positive charged surface: 262.348	Negative charged surface: 295.734	Volume: 316.25
Hydrophobic surface: 523.791	Hydrophilic surface: 39.04

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.