MMsINC Database Search


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MMsINC code: MMs03204500

Type: Neutral
Formula: C₆H₈IN₃O₂

SMILES:

Ic1[nH]c(cn1)CC(N)C(O)=O

InChI:

InChI=1/C6H8IN3O2/c7-6-9-2-3(10-6)1-4(8)5(11)12/h2,4H,1,8H2,(H,9,10)(H,11,12)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0745 kcal/mol

Physical Properties
Molecular Weight: 281.053 g/mol	logS: -1.45751	SlogP: -0.03133	Reactive groups: 0

Topological Properties
Globularity: 0.08975	Sterimol/B1: 2.45699	Sterimol/B2: 2.61031	Sterimol/B3: 3.54048
Sterimol/B4: 4.86138	Sterimol/L: 12.6271

Surface and Volume Properties
Accessible surface: 381.518	Positive charged surface: 189.786	Negative charged surface: 191.731	Volume: 170.375
Hydrophobic surface: 192	Hydrophilic surface: 189.518

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.