MMsINC Database Search


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MMsINC code: MMs00801429

Type: Neutral
Formula: C₁₅H₁₃N₃S

SMILES:

S\1c2c(N(C)/C/1=N/N=C\c1ccccc1)cccc2

InChI:

InChI=1/C15H13N3S/c1-18-13-9-5-6-10-14(13)19-15(18)17-16-11-12-7-3-2-4-8-12/h2-11H,1H3/b16-11-,17-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.076 kcal/mol

Physical Properties
Molecular Weight: 267.356 g/mol	logS: -4.21338	SlogP: 3.6186	Reactive groups: 0

Topological Properties
Globularity: 0.00455801	Sterimol/B1: 2.30667	Sterimol/B2: 2.42977	Sterimol/B3: 2.52853
Sterimol/B4: 6.21167	Sterimol/L: 16.1202

Surface and Volume Properties
Accessible surface: 484.384	Positive charged surface: 282.919	Negative charged surface: 201.465	Volume: 257.375
Hydrophobic surface: 393.819	Hydrophilic surface: 90.565

Pharmacophoric Properties
Hydrogen bond donors: 0	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.