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MMsINC code: MMs02403013

Type: Tautomer
Formula: C₉H₇N₄S+

SMILES:

S=C1NC=Nc2c1ccc1[nH+]c[nH]c12

InChI:

InChI=1/C9H6N4S/c14-9-5-1-2-6-8(12-3-10-6)7(5)11-4-13-9/h1-4H,(H,10,12)(H,11,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9373 kcal/mol

Physical Properties
Molecular Weight: 203.249 g/mol	logS: -3.73632	SlogP: 0.9205	Reactive groups: 0

Topological Properties
Globularity: 1.42809e-08	Sterimol/B1: 2.33254	Sterimol/B2: 2.33346	Sterimol/B3: 2.4832
Sterimol/B4: 6.00759	Sterimol/L: 11.3793

Surface and Volume Properties
Accessible surface: 369.513	Positive charged surface: 252.567	Negative charged surface: 116.946	Volume: 178.25
Hydrophobic surface: 119.725	Hydrophilic surface: 249.788

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs02403012
NCID-ZINC04772203