MMsINC Database Search


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MMsINC code: MMs00056490

Type: Neutral
Formula: C₈H₇N₃S

SMILES:

s1cc(cc1)-c1nc(ncc1)N

InChI:

InChI=1/C8H7N3S/c9-8-10-3-1-7(11-8)6-2-4-12-5-6/h1-5H,(H2,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.58631 kcal/mol

Physical Properties
Molecular Weight: 177.231 g/mol	logS: -2.65929	SlogP: 1.7873	Reactive groups: 0

Topological Properties
Globularity: 9.02941e-07	Sterimol/B1: 2.18474	Sterimol/B2: 2.18526	Sterimol/B3: 2.58865
Sterimol/B4: 5.48104	Sterimol/L: 11.351

Surface and Volume Properties
Accessible surface: 349.741	Positive charged surface: 188.145	Negative charged surface: 161.596	Volume: 162.625
Hydrophobic surface: 242.592	Hydrophilic surface: 107.149

Pharmacophoric Properties
Hydrogen bond donors: 1	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.