MMsINC Database Search


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MMsINC code: MMs00997941

Type: Neutral
Formula: C₁₅H₁₁N₄S+

SMILES:

s1nnc(c1-c1[nH+]c2c([nH]1)cccc2)-c1ccccc1

InChI:

InChI=1/C15H10N4S/c1-2-6-10(7-3-1)13-14(20-19-18-13)15-16-11-8-4-5-9-12(11)17-15/h1-9H,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3259 kcal/mol

Physical Properties
Molecular Weight: 279.347 g/mol	logS: -5.5241	SlogP: 3.1675	Reactive groups: 0

Topological Properties
Globularity: 0.0908261	Sterimol/B1: 2.51492	Sterimol/B2: 3.47008	Sterimol/B3: 3.67155
Sterimol/B4: 8.25001	Sterimol/L: 12.7748

Surface and Volume Properties
Accessible surface: 480.749	Positive charged surface: 284.684	Negative charged surface: 196.065	Volume: 256.625
Hydrophobic surface: 383.641	Hydrophilic surface: 97.108

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

MMs00997942
CHEMDIV-ZINC06110589