MMsINC Database Search


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MMsINC code: MMs02127861

Type: Neutral
Formula: C₁₇H₁₅N₃S

SMILES:

S(c1ccc(cc1)C)c1nc(nc(c1)C)-c1ncccc1

InChI:

InChI=1/C17H15N3S/c1-12-6-8-14(9-7-12)21-16-11-13(2)19-17(20-16)15-5-3-4-10-18-15/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5123 kcal/mol

Physical Properties
Molecular Weight: 293.394 g/mol	logS: -5.62789	SlogP: 4.30664	Reactive groups: 0

Topological Properties
Globularity: 0.0773746	Sterimol/B1: 3.50857	Sterimol/B2: 3.8782	Sterimol/B3: 5.44666
Sterimol/B4: 6.80812	Sterimol/L: 14.3887

Surface and Volume Properties
Accessible surface: 531.474	Positive charged surface: 324.571	Negative charged surface: 206.903	Volume: 288.75
Hydrophobic surface: 456.151	Hydrophilic surface: 75.323

Pharmacophoric Properties
Hydrogen bond donors: 0	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.