MMsINC Database Search


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MMsINC code: MMs02305712

Type: Neutral
Formula: C₇H₆N₄O₂S

SMILES:

S=C1N=CNc2n(cnc12)CC(O)=O

InChI:

InChI=1/C7H6N4O2S/c12-4(13)1-11-3-10-5-6(11)8-2-9-7(5)14/h2-3H,1H2,(H,12,13)(H,8,9,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3591 kcal/mol

Physical Properties
Molecular Weight: 210.217 g/mol	logS: -2.29926	SlogP: 0.3634	Reactive groups: 0

Topological Properties
Globularity: 0.0924326	Sterimol/B1: 2.53809	Sterimol/B2: 2.81614	Sterimol/B3: 3.42479
Sterimol/B4: 6.05092	Sterimol/L: 12.1196

Surface and Volume Properties
Accessible surface: 370.219	Positive charged surface: 212.598	Negative charged surface: 157.622	Volume: 170.125
Hydrophobic surface: 119.51	Hydrophilic surface: 250.709

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02305713
NCID-ZINC01669654