MMsINC Database Search


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MMsINC code: MMs00942658

Type: Neutral
Formula: C₁₆H₁₅N₃S

SMILES:

s1cc(nc1Nc1ccc(cc1)CC)-c1ccncc1

InChI:

InChI=1/C16H15N3S/c1-2-12-3-5-14(6-4-12)18-16-19-15(11-20-16)13-7-9-17-10-8-13/h3-11H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3943 kcal/mol

Physical Properties
Molecular Weight: 281.383 g/mol	logS: -4.60275	SlogP: 4.51107	Reactive groups: 0

Topological Properties
Globularity: 0.0211832	Sterimol/B1: 2.36784	Sterimol/B2: 3.6508	Sterimol/B3: 3.75087
Sterimol/B4: 4.26781	Sterimol/L: 17.8292

Surface and Volume Properties
Accessible surface: 526.463	Positive charged surface: 335.008	Negative charged surface: 191.455	Volume: 274.75
Hydrophobic surface: 445.098	Hydrophilic surface: 81.365

Pharmacophoric Properties
Hydrogen bond donors: 1	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.