MMsINC Database Search


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MMsINC code: MMs03243542

Type: Neutral
Formula: C₉H₁₁N₃S

SMILES:

S1\C(\NCC1C)=N/c1ncccc1

InChI:

InChI=1/C9H11N3S/c1-7-6-11-9(13-7)12-8-4-2-3-5-10-8/h2-5,7H,6H2,1H3,(H,10,11,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8716 kcal/mol

Physical Properties
Molecular Weight: 193.274 g/mol	logS: -2.25875	SlogP: 1.794	Reactive groups: 0

Topological Properties
Globularity: 0.0330328	Sterimol/B1: 2.41987	Sterimol/B2: 3.52288	Sterimol/B3: 3.60296
Sterimol/B4: 4.24308	Sterimol/L: 12.9066

Surface and Volume Properties
Accessible surface: 392.949	Positive charged surface: 258.38	Negative charged surface: 134.569	Volume: 183
Hydrophobic surface: 279.197	Hydrophilic surface: 113.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.