MMsINC Database Search


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MMsINC code: MMs01084606

Type: Neutral
Formula: C₁₇H₁₃N₃S

SMILES:

s1c2c(nc1C)cc(\N=C\c1c3c([nH]c1)cccc3)cc2

InChI:

InChI=1/C17H13N3S/c1-11-20-16-8-13(6-7-17(16)21-11)18-9-12-10-19-15-5-3-2-4-14(12)15/h2-10,19H,1H3/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8333 kcal/mol

Physical Properties
Molecular Weight: 291.378 g/mol	logS: -4.27692	SlogP: 4.83662	Reactive groups: 0

Topological Properties
Globularity: 0.0265456	Sterimol/B1: 2.37183	Sterimol/B2: 3.44963	Sterimol/B3: 3.72876
Sterimol/B4: 5.89779	Sterimol/L: 17.1479

Surface and Volume Properties
Accessible surface: 531.074	Positive charged surface: 289.35	Negative charged surface: 236.802	Volume: 278.125
Hydrophobic surface: 444.705	Hydrophilic surface: 86.369

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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Ions/Tautomers related molecules: no related molecules available.