MMsINC Database Search


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MMsINC code: MMs02231641

Type: Neutral
Formula: C₇H₇N₃OS

SMILES:

S=C(N)c1nc(ccc1)\C=N\O

InChI:

InChI=1/C7H7N3OS/c8-7(12)6-3-1-2-5(10-6)4-9-11/h1-4,11H,(H2,8,12)/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7028 kcal/mol

Physical Properties
Molecular Weight: 181.219 g/mol	logS: -1.55942	SlogP: 0.5239	Reactive groups: 0

Topological Properties
Globularity: 1.54786e-07	Sterimol/B1: 2.33247	Sterimol/B2: 2.33353	Sterimol/B3: 2.51854
Sterimol/B4: 6.75601	Sterimol/L: 12.1464

Surface and Volume Properties
Accessible surface: 363.016	Positive charged surface: 191.322	Negative charged surface: 171.694	Volume: 160.625
Hydrophobic surface: 120.38	Hydrophilic surface: 242.636

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.