MMsINC Database Search


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MMsINC code: MMs02254253

Type: Neutral
Formula: C₉H₁₃N₄S+

SMILES:

S=C1N(C=Nc2[nH+]c[nH]c12)CCCC

InChI:

InChI=1/C9H12N4S/c1-2-3-4-13-6-12-8-7(9(13)14)10-5-11-8/h5-6H,2-4H2,1H3,(H,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.13079 kcal/mol

Physical Properties
Molecular Weight: 209.297 g/mol	logS: -3.32323	SlogP: 1.2798	Reactive groups: 0

Topological Properties
Globularity: 0.0682181	Sterimol/B1: 2.15046	Sterimol/B2: 4.06734	Sterimol/B3: 4.15266
Sterimol/B4: 4.57625	Sterimol/L: 14.0266

Surface and Volume Properties
Accessible surface: 417.117	Positive charged surface: 306.82	Negative charged surface: 110.297	Volume: 200.75
Hydrophobic surface: 185.325	Hydrophilic surface: 231.792

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

MMs02254254
NCID-ZINC01601275