MMsINC Database Search


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MMsINC code: MMs03944791

Type: Neutral
Formula: C₇H₈IN₄O₂+

SMILES:

Ic1[nH+]c2c([nH]1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C7H7IN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.34162 kcal/mol

Physical Properties
Molecular Weight: 307.071 g/mol	logS: -2.36319	SlogP: 0.0752	Reactive groups: 0

Topological Properties
Globularity: 0.028241	Sterimol/B1: 2.05726	Sterimol/B2: 2.37388	Sterimol/B3: 2.51311
Sterimol/B4: 6.96994	Sterimol/L: 12.2619

Surface and Volume Properties
Accessible surface: 395.382	Positive charged surface: 235.948	Negative charged surface: 159.434	Volume: 189
Hydrophobic surface: 251.813	Hydrophilic surface: 143.569

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.