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MMsINC code: MMs03481706

Type: Neutral
Formula: C₉H₉N₅S

SMILES:

S=C(N\N=C\c1c2-c([nH]ccc2)nc1)N

InChI:

InChI=1/C9H9N5S/c10-9(15)14-13-5-6-4-12-8-7(6)2-1-3-11-8/h1-5H,(H,11,12)(H3,10,14,15)/b13-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1898 kcal/mol

Physical Properties
Molecular Weight: 219.272 g/mol	logS: -3.31234	SlogP: 0.6816	Reactive groups: 0

Topological Properties
Globularity: 5.24207e-08	Sterimol/B1: 2.33214	Sterimol/B2: 2.33386	Sterimol/B3: 2.5553
Sterimol/B4: 5.32978	Sterimol/L: 15.1422

Surface and Volume Properties
Accessible surface: 430.843	Positive charged surface: 225.001	Negative charged surface: 199.184	Volume: 198.75
Hydrophobic surface: 170.075	Hydrophilic surface: 260.768

Pharmacophoric Properties
Hydrogen bond donors: 4	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.