MMsINC Database Search


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MMsINC code: MMs00042593

Type: Neutral
Formula: C₁₃H₁₇N₃S

SMILES:

S=C1NN=C(N1C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C13H17N3S/c1-13(2,3)10-7-5-9(6-8-10)11-14-15-12(17)16(11)4/h5-8H,1-4H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6961 kcal/mol

Physical Properties
Molecular Weight: 247.366 g/mol	logS: -5.08205	SlogP: 2.4656	Reactive groups: 0

Topological Properties
Globularity: 0.0607339	Sterimol/B1: 2.43675	Sterimol/B2: 2.66844	Sterimol/B3: 4.76053
Sterimol/B4: 5.09015	Sterimol/L: 14.9644

Surface and Volume Properties
Accessible surface: 465.509	Positive charged surface: 274.443	Negative charged surface: 191.066	Volume: 245.5
Hydrophobic surface: 269.908	Hydrophilic surface: 195.601

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.