MMsINC Database Search


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MMsINC code: MMs02212970

Type: Neutral
Formula: C₁₁H₁₀N₅S+

SMILES:

S(Cc1cccnc1)c1ncnc2[nH+]c[nH]c12

InChI:

InChI=1/C11H9N5S/c1-2-8(4-12-3-1)5-17-11-9-10(14-6-13-9)15-7-16-11/h1-4,6-7H,5H2,(H,13,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7049 kcal/mol

Physical Properties
Molecular Weight: 244.302 g/mol	logS: -3.28997	SlogP: 1.7257	Reactive groups: 0

Topological Properties
Globularity: 0.0569086	Sterimol/B1: 2.55652	Sterimol/B2: 3.75839	Sterimol/B3: 4.71817
Sterimol/B4: 5.32077	Sterimol/L: 14.8598

Surface and Volume Properties
Accessible surface: 454.749	Positive charged surface: 343.763	Negative charged surface: 110.986	Volume: 221.875
Hydrophobic surface: 230.823	Hydrophilic surface: 223.926

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02212971
NCID-ZINC00011938