MMsINC Database Search


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MMsINC code: MMs03088337

Type: Neutral
Formula: C₉H₁₁IN₄S

SMILES:

Ic1ccc(nc1)NC(=S)\N=C\N(C)C

InChI:

InChI=1/C9H11IN4S/c1-14(2)6-12-9(15)13-8-4-3-7(10)5-11-8/h3-6H,1-2H3,(H,11,13,15)/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3544 kcal/mol

Physical Properties
Molecular Weight: 334.185 g/mol	logS: -2.98016	SlogP: 1.9729	Reactive groups: 0

Topological Properties
Globularity: 0.00903304	Sterimol/B1: 2.47861	Sterimol/B2: 2.48441	Sterimol/B3: 2.51568
Sterimol/B4: 5.45013	Sterimol/L: 16.1817

Surface and Volume Properties
Accessible surface: 476.388	Positive charged surface: 291.635	Negative charged surface: 184.753	Volume: 232.375
Hydrophobic surface: 369.35	Hydrophilic surface: 107.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.