MMsINC Database Search


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MMsINC code: MMs02127390

Type: Neutral
Formula: C₇H₉N₃S

SMILES:

S=C(NCc1ccncc1)N

InChI:

InChI=1/C7H9N3S/c8-7(11)10-5-6-1-3-9-4-2-6/h1-4H,5H2,(H3,8,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.96161 kcal/mol

Physical Properties
Molecular Weight: 167.236 g/mol	logS: -1.25515	SlogP: 0.6812	Reactive groups: 0

Topological Properties
Globularity: 0.127511	Sterimol/B1: 2.43099	Sterimol/B2: 3.30883	Sterimol/B3: 3.88389
Sterimol/B4: 4.81361	Sterimol/L: 11.2388

Surface and Volume Properties
Accessible surface: 359.196	Positive charged surface: 237.324	Negative charged surface: 121.872	Volume: 159
Hydrophobic surface: 184.956	Hydrophilic surface: 174.24

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