MMsINC Database Search


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MMsINC code: MMs02487129

Type: Neutral
Formula: C₉H₁₁N₅S

SMILES:

S=C(N\N=C/C=N/Nc1ccccc1)N

InChI:

InChI=1/C9H11N5S/c10-9(15)14-12-7-6-11-13-8-4-2-1-3-5-8/h1-7,13H,(H3,10,14,15)/b11-6+,12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9104 kcal/mol

Physical Properties
Molecular Weight: 221.288 g/mol	logS: -2.45153	SlogP: 0.9033	Reactive groups: 0

Topological Properties
Globularity: 3.78642e-08	Sterimol/B1: 2.33158	Sterimol/B2: 2.33442	Sterimol/B3: 3.53871
Sterimol/B4: 4.88905	Sterimol/L: 15.9837

Surface and Volume Properties
Accessible surface: 455.84	Positive charged surface: 256.547	Negative charged surface: 199.293	Volume: 208.375
Hydrophobic surface: 224.637	Hydrophilic surface: 231.203

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.