MMsINC Database Search


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MMsINC code: MMs00140767

Type: Neutral
Formula: C₁₅H₁₃N₃OS

SMILES:

s1cc(nc1Nc1ccc(O)cc1C)-c1ccncc1

InChI:

InChI=1/C15H13N3OS/c1-10-8-12(19)2-3-13(10)17-15-18-14(9-20-15)11-4-6-16-7-5-11/h2-9,19H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.257 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -3.41213	SlogP: 3.96272	Reactive groups: 0

Topological Properties
Globularity: 0.0184027	Sterimol/B1: 2.12076	Sterimol/B2: 2.22501	Sterimol/B3: 3.26169
Sterimol/B4: 6.61906	Sterimol/L: 16.0939

Surface and Volume Properties
Accessible surface: 508.66	Positive charged surface: 312.564	Negative charged surface: 196.095	Volume: 262.75
Hydrophobic surface: 409.152	Hydrophilic surface: 99.508

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.