MMsINC Database Search


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MMsINC code: MMs00737140

Type: Neutral
Formula: C₁₃H₁₉N₃S

SMILES:

S=C1NC(NN1c1ccccc1)(CCCC)C

InChI:

InChI=1/C13H19N3S/c1-3-4-10-13(2)14-12(17)16(15-13)11-8-6-5-7-9-11/h5-9,15H,3-4,10H2,1-2H3,(H,14,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1733 kcal/mol

Physical Properties
Molecular Weight: 249.382 g/mol	logS: -4.32756	SlogP: 2.7921	Reactive groups: 0

Topological Properties
Globularity: 0.0821338	Sterimol/B1: 3.66098	Sterimol/B2: 4.16028	Sterimol/B3: 4.43873
Sterimol/B4: 4.67374	Sterimol/L: 15.6814

Surface and Volume Properties
Accessible surface: 495.315	Positive charged surface: 303.182	Negative charged surface: 192.133	Volume: 256.375
Hydrophobic surface: 358.289	Hydrophilic surface: 137.026

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.