MMsINC Database Search


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MMsINC code: MMs00075803

Type: Neutral
Formula: C₁₄H₁₃N₃S

SMILES:

s1c2ncnc(Nc3ccccc3)c2c(C)c1C

InChI:

InChI=1/C14H13N3S/c1-9-10(2)18-14-12(9)13(15-8-16-14)17-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2797 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -4.95811	SlogP: 4.05174	Reactive groups: 0

Topological Properties
Globularity: 0.0314852	Sterimol/B1: 2.18491	Sterimol/B2: 2.60512	Sterimol/B3: 2.81171
Sterimol/B4: 7.1204	Sterimol/L: 14.5585

Surface and Volume Properties
Accessible surface: 462.815	Positive charged surface: 259.65	Negative charged surface: 197.727	Volume: 242.875
Hydrophobic surface: 395.467	Hydrophilic surface: 67.348

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.