MMsINC Database Search


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MMsINC code: MMs02389687

Type: Ionized
Formula: C₇H₆N₅O₂S-

SMILES:

S(CC(=O)[O-])c1nc(N)c2nc[nH]c2n1

InChI:

InChI=1/C7H7N5O2S/c8-5-4-6(10-2-9-4)12-7(11-5)15-1-3(13)14/h2H,1H2,(H,13,14)(H3,8,9,10,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3875 kcal/mol

Physical Properties
Molecular Weight: 224.224 g/mol	logS: -3.38351	SlogP: -1.2229	Reactive groups: 0

Topological Properties
Globularity: 0.0223751	Sterimol/B1: 2.95181	Sterimol/B2: 2.95339	Sterimol/B3: 3.30257
Sterimol/B4: 5.10437	Sterimol/L: 13.3796

Surface and Volume Properties
Accessible surface: 400.455	Positive charged surface: 237.541	Negative charged surface: 162.914	Volume: 177.375
Hydrophobic surface: 109.024	Hydrophilic surface: 291.431

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
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:

MMs02389686
NCID-ZINC04523183