MMsINC Database Search


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MMsINC code: MMs01501195

Type: Neutral
Formula: C₁₆H₁₇N₃OS

SMILES:

s1c2CCCCc2cc1C(=O)NNC(=C)c1ncccc1

InChI:

InChI=1/C16H17N3OS/c1-11(13-7-4-5-9-17-13)18-19-16(20)15-10-12-6-2-3-8-14(12)21-15/h4-5,7,9-10,18H,1-3,6,8H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.689 kcal/mol

Physical Properties
Molecular Weight: 299.398 g/mol	logS: -3.34824	SlogP: 2.92714	Reactive groups: 1

Topological Properties
Globularity: 0.00850669	Sterimol/B1: 2.22113	Sterimol/B2: 2.91632	Sterimol/B3: 2.98719
Sterimol/B4: 5.99674	Sterimol/L: 18.4529

Surface and Volume Properties
Accessible surface: 551.532	Positive charged surface: 341.857	Negative charged surface: 209.675	Volume: 285.125
Hydrophobic surface: 442.743	Hydrophilic surface: 108.789

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.