MMsINC Database Search


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MMsINC code: MMs00707615

Type: Neutral
Formula: C₁₅H₁₇N₃S

SMILES:

S=C(Nc1nc(ccc1)C)NCCc1ccccc1

InChI:

InChI=1/C15H17N3S/c1-12-6-5-9-14(17-12)18-15(19)16-11-10-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3894 kcal/mol

Physical Properties
Molecular Weight: 271.388 g/mol	logS: -3.84071	SlogP: 2.91909	Reactive groups: 0

Topological Properties
Globularity: 0.0422837	Sterimol/B1: 1.969	Sterimol/B2: 3.53619	Sterimol/B3: 3.71579
Sterimol/B4: 6.78463	Sterimol/L: 16.7964

Surface and Volume Properties
Accessible surface: 533.497	Positive charged surface: 322.409	Negative charged surface: 211.088	Volume: 271.5
Hydrophobic surface: 435.997	Hydrophilic surface: 97.5

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.