MMsINC Database Search


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MMsINC code: MMs02131323

Type: Neutral
Formula: C₁₅H₁₇N₃S

SMILES:

S=C(Nc1ccc(cc1)CC)NCc1cccnc1

InChI:

InChI=1/C15H17N3S/c1-2-12-5-7-14(8-6-12)18-15(19)17-11-13-4-3-9-16-10-13/h3-10H,2,11H2,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9933 kcal/mol

Physical Properties
Molecular Weight: 271.388 g/mol	logS: -4.14373	SlogP: 3.39697	Reactive groups: 0

Topological Properties
Globularity: 0.0375404	Sterimol/B1: 2.37415	Sterimol/B2: 2.95702	Sterimol/B3: 4.51448
Sterimol/B4: 4.88035	Sterimol/L: 18.3506

Surface and Volume Properties
Accessible surface: 529.28	Positive charged surface: 348.742	Negative charged surface: 180.538	Volume: 271.5
Hydrophobic surface: 396.568	Hydrophilic surface: 132.712

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.