MMsINC Database Search


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MMsINC code: MMs02635947

Type: Neutral
Formula: C₈H₆INO₄

SMILES:

ICC(Oc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C8H6INO4/c9-5-8(11)14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7462 kcal/mol

Physical Properties
Molecular Weight: 307.043 g/mol	logS: -4.32954	SlogP: 1.9352	Reactive groups: 1

Topological Properties
Globularity: 0.0447701	Sterimol/B1: 2.3588	Sterimol/B2: 2.4776	Sterimol/B3: 4.2303
Sterimol/B4: 5.02209	Sterimol/L: 13.7382

Surface and Volume Properties
Accessible surface: 409.437	Positive charged surface: 143.853	Negative charged surface: 265.584	Volume: 183.5
Hydrophobic surface: 293.7	Hydrophilic surface: 115.737

Pharmacophoric Properties
Hydrogen bond donors: 0	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.