MMsINC Database Search


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MMsINC code: MMs02093381

Type: Neutral
Formula: C₈H₇N₃S

SMILES:

s1cccc1-c1nc(ncc1)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.55792 kcal/mol

Physical Properties
Molecular Weight: 177.231 g/mol	logS: -2.62809	SlogP: 1.7873	Reactive groups: 0

Topological Properties
Globularity: 3.31313e-07	Sterimol/B1: 2.18482	Sterimol/B2: 2.18518	Sterimol/B3: 2.9736
Sterimol/B4: 5.09913	Sterimol/L: 11.7005

Surface and Volume Properties
Accessible surface: 358.635	Positive charged surface: 204.824	Negative charged surface: 153.811	Volume: 163
Hydrophobic surface: 245.853	Hydrophilic surface: 112.782

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.