MMsINC Database Search


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MMsINC code: MMs00505705

Type: Neutral
Formula: C₁₅H₁₇N₃OS

SMILES:

S=C(Nc1ccc(OC)cc1)NCCc1ccncc1

InChI:

InChI=1/C15H17N3OS/c1-19-14-4-2-13(3-5-14)18-15(20)17-11-8-12-6-9-16-10-7-12/h2-7,9-10H,8,11H2,1H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5753 kcal/mol

Physical Properties
Molecular Weight: 287.387 g/mol	logS: -3.26644	SlogP: 2.61927	Reactive groups: 0

Topological Properties
Globularity: 0.0382496	Sterimol/B1: 3.2443	Sterimol/B2: 3.82572	Sterimol/B3: 3.95214
Sterimol/B4: 4.0315	Sterimol/L: 18.5615

Surface and Volume Properties
Accessible surface: 551.564	Positive charged surface: 385.721	Negative charged surface: 165.843	Volume: 280.125
Hydrophobic surface: 436.688	Hydrophilic surface: 114.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.