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ACROSORGANICS-ZINC00032335

MMsINC code: MMs00002843

Type: Neutral
Formula: C₇H₆INO₂

SMILES:

Ic1cc(C(O)=O)c(N)cc1

InChI:

InChI=1/C7H6INO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.97 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 263.034 g/mol	logS: -2.06668	SlogP: 1.5716	Reactive groups: 0

Topological Properties
Globularity: 0.000708959	Sterimol/B1: 2.33726	Sterimol/B2: 2.37874	Sterimol/B3: 4.13572
Sterimol/B4: 5.26732	Sterimol/L: 10.1417

Surface and Volume Properties
Accessible surface: 349.257	Positive charged surface: 153.47	Negative charged surface: 195.787	Volume: 157.25
Hydrophobic surface: 212.325	Hydrophilic surface: 136.932

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00002844
ACROSORGANICS-ZINC00032335