MMsINC Database Search


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MMsINC code: MMs03229002

Type: Neutral
Formula: C₁₂H₈INO₂

SMILES:

Ic1oc(cc1)\C=C\C(=O)c1cccnc1

InChI:

InChI=1/C12H8INO2/c13-12-6-4-10(16-12)3-5-11(15)9-2-1-7-14-8-9/h1-8H/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0037 kcal/mol

Physical Properties
Molecular Weight: 325.105 g/mol	logS: -3.75972	SlogP: 3.1753	Reactive groups: 1

Topological Properties
Globularity: 1.72763e-07	Sterimol/B1: 2.35637	Sterimol/B2: 2.35963	Sterimol/B3: 3.81617
Sterimol/B4: 5.73052	Sterimol/L: 14.4867

Surface and Volume Properties
Accessible surface: 465.046	Positive charged surface: 209.37	Negative charged surface: 255.676	Volume: 225.375
Hydrophobic surface: 410.148	Hydrophilic surface: 54.898

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.