MMsINC Database Search


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MMsINC code: MMs01227750

Type: Neutral
Formula: C₈H₇N₃S

SMILES:

S=C(N)\C(=C/c1cc[nH]c1)\C#N

InChI:

InChI=1/C8H7N3S/c9-4-7(8(10)12)3-6-1-2-11-5-6/h1-3,5,11H,(H2,10,12)/b7-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2291 kcal/mol

Physical Properties
Molecular Weight: 177.231 g/mol	logS: -2.02639	SlogP: 1.20778	Reactive groups: 0

Topological Properties
Globularity: 0.0864797	Sterimol/B1: 3.0586	Sterimol/B2: 3.12477	Sterimol/B3: 4.12501
Sterimol/B4: 4.6715	Sterimol/L: 11.0958

Surface and Volume Properties
Accessible surface: 359.855	Positive charged surface: 166.712	Negative charged surface: 193.143	Volume: 164
Hydrophobic surface: 88.094	Hydrophilic surface: 271.761

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.