MMsINC Database Search


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MMsINC code: MMs00445704

Type: Neutral
Formula: C₁₀H₈INO₂

SMILES:

IC=1C(=O)N(c2c(cccc2)C=1O)C

InChI:

InChI=1/C10H8INO2/c1-12-7-5-3-2-4-6(7)9(13)8(11)10(12)14/h2-5,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4993 kcal/mol

Physical Properties
Molecular Weight: 301.083 g/mol	logS: -3.6571	SlogP: 2.4335	Reactive groups: 0

Topological Properties
Globularity: 0.0164963	Sterimol/B1: 1.969	Sterimol/B2: 2.35676	Sterimol/B3: 2.5131
Sterimol/B4: 7.39506	Sterimol/L: 11.4688

Surface and Volume Properties
Accessible surface: 386.183	Positive charged surface: 190.056	Negative charged surface: 196.127	Volume: 195.125
Hydrophobic surface: 322.49	Hydrophilic surface: 63.693

Pharmacophoric Properties
Hydrogen bond donors: 1	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.