MMsINC Database Search


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MMsINC code: MMs02732567

Type: Neutral
Formula: C₉H₇IN₂

SMILES:

Ic1c2c(ncc1N)cccc2

InChI:

InChI=1/C9H7IN2/c10-9-6-3-1-2-4-8(6)12-5-7(9)11/h1-5H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9605 kcal/mol

Physical Properties
Molecular Weight: 270.073 g/mol	logS: -2.68582	SlogP: 2.4216	Reactive groups: 0

Topological Properties
Globularity: 1.37339e-07	Sterimol/B1: 2.35701	Sterimol/B2: 2.35899	Sterimol/B3: 4.33772
Sterimol/B4: 4.82772	Sterimol/L: 10.8116

Surface and Volume Properties
Accessible surface: 357.55	Positive charged surface: 172.627	Negative charged surface: 179.387	Volume: 176.875
Hydrophobic surface: 288.124	Hydrophilic surface: 69.426

Pharmacophoric Properties
Hydrogen bond donors: 1	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.