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ACROSORGANICS-ZINC00124251

MMsINC code: MMs00004317

Type: Tautomer
Formula: C₅H₆IN₂+

SMILES:

Ic1ccc([nH+]c1)N

InChI:

InChI=1/C5H5IN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6602 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 221.021 g/mol	logS: -1.12601	SlogP: 0.6875	Reactive groups: 0

Topological Properties
Globularity: 1.4487e-08	Sterimol/B1: 2.35786	Sterimol/B2: 2.35814	Sterimol/B3: 2.46546
Sterimol/B4: 4.87272	Sterimol/L: 10.514

Surface and Volume Properties
Accessible surface: 312.207	Positive charged surface: 166.19	Negative charged surface: 146.017	Volume: 130.25
Hydrophobic surface: 194.066	Hydrophilic surface: 118.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00004316
ACROSORGANICS-ZINC00124251