MMsINC Database Search


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MMsINC code: MMs00716791

Type: Neutral
Formula: C₁₁H₁₇N₃S

SMILES:

S=C(Nc1ncccc1)NCCC(C)C

InChI:

InChI=1/C11H17N3S/c1-9(2)6-8-13-11(15)14-10-5-3-4-7-12-10/h3-5,7,9H,6,8H2,1-2H3,(H2,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5468 kcal/mol

Physical Properties
Molecular Weight: 223.344 g/mol	logS: -3.25737	SlogP: 2.4141	Reactive groups: 0

Topological Properties
Globularity: 0.0252429	Sterimol/B1: 2.37717	Sterimol/B2: 3.072	Sterimol/B3: 3.62442
Sterimol/B4: 4.69224	Sterimol/L: 15.8207

Surface and Volume Properties
Accessible surface: 467.207	Positive charged surface: 316.735	Negative charged surface: 150.471	Volume: 227.625
Hydrophobic surface: 321.161	Hydrophilic surface: 146.046

Pharmacophoric Properties
Hydrogen bond donors: 2	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.