MMsINC Database Search


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MMsINC code: MMs00193521

Type: Neutral
Formula: C₁₇H₁₃N₅O₂S

SMILES:

s1cc(nc1Nc1cc(ccc1)C(O)=O)-c1n2C=CC=Nc2nc1C

InChI:

InChI=1/C17H13N5O2S/c1-10-14(22-7-3-6-18-16(22)19-10)13-9-25-17(21-13)20-12-5-2-4-11(8-12)15(23)24/h2-9H,1H3,(H,20,21)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7532 kcal/mol

Physical Properties
Molecular Weight: 351.39 g/mol	logS: -4.80156	SlogP: 3.94342	Reactive groups: 0

Topological Properties
Globularity: 0.0532649	Sterimol/B1: 2.17658	Sterimol/B2: 2.45767	Sterimol/B3: 4.66018
Sterimol/B4: 7.41085	Sterimol/L: 17.0117

Surface and Volume Properties
Accessible surface: 566.494	Positive charged surface: 319.9	Negative charged surface: 246.594	Volume: 307.125
Hydrophobic surface: 355.575	Hydrophilic surface: 210.919

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

MMs00193522
ASINEX-ZINC00853346