MMsINC Database Search


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MMsINC code: MMs03894049

Type: Neutral
Formula: C₁₂H₇IN₂

SMILES:

Ic1c2c(nccc2)c2ncccc2c1

InChI:

InChI=1/C12H7IN2/c13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8829 kcal/mol

Physical Properties
Molecular Weight: 306.106 g/mol	logS: -3.55348	SlogP: 3.3876	Reactive groups: 0

Topological Properties
Globularity: 1.54531e-07	Sterimol/B1: 2.35587	Sterimol/B2: 2.36014	Sterimol/B3: 3.82412
Sterimol/B4: 6.42175	Sterimol/L: 12.0575

Surface and Volume Properties
Accessible surface: 407.799	Positive charged surface: 200.552	Negative charged surface: 196.176	Volume: 210.125
Hydrophobic surface: 369.525	Hydrophilic surface: 38.274

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.