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MMsINC code: MMs00905326

Type: Tautomer
Formula: C₁₄H₁₃N₃S

SMILES:

S(Cc1ccc(cc1)C)c1nc2-c(n1)c[nH]cc2

InChI:

InChI=1/C14H13N3S/c1-10-2-4-11(5-3-10)9-18-14-16-12-6-7-15-8-13(12)17-14/h2-8,15H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.879 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -4.4114	SlogP: 3.77662	Reactive groups: 0

Topological Properties
Globularity: 0.042368	Sterimol/B1: 3.60596	Sterimol/B2: 3.63912	Sterimol/B3: 3.66977
Sterimol/B4: 4.1128	Sterimol/L: 17.2065

Surface and Volume Properties
Accessible surface: 501.433	Positive charged surface: 273.48	Negative charged surface: 227.953	Volume: 247.5
Hydrophobic surface: 405.886	Hydrophilic surface: 95.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00905324
CHEMDIV-ZINC03030902