MMsINC Database Search


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MMsINC code: MMs03348804

Type: Neutral
Formula: C₁₅H₁₂N₄O₂S

SMILES:

S=C(Nc1cc(O)ccc1)N=Nc1c2c([nH]c1O)cccc2

InChI:

InChI=1/C15H12N4O2S/c20-10-5-3-4-9(8-10)16-15(22)19-18-13-11-6-1-2-7-12(11)17-14(13)21/h1-8,17,20-21H,(H,16,22)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.878 kcal/mol

Physical Properties
Molecular Weight: 312.353 g/mol	logS: -4.61843	SlogP: 4.0598	Reactive groups: 0

Topological Properties
Globularity: 0.0179264	Sterimol/B1: 2.51435	Sterimol/B2: 2.80285	Sterimol/B3: 3.30951
Sterimol/B4: 6.47167	Sterimol/L: 17.4111

Surface and Volume Properties
Accessible surface: 541.95	Positive charged surface: 288.206	Negative charged surface: 248.035	Volume: 275.125
Hydrophobic surface: 339.127	Hydrophilic surface: 202.823

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.