MMsINC Database Search


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MMsINC code: MMs01348886

Type: Neutral
Formula: C₁₂H₁₇N₃S

SMILES:

S=C(NC(C)C)NNC(=C)c1ccccc1

InChI:

InChI=1/C12H17N3S/c1-9(2)13-12(16)15-14-10(3)11-7-5-4-6-8-11/h4-9,14H,3H2,1-2H3,(H2,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0976 kcal/mol

Physical Properties
Molecular Weight: 235.355 g/mol	logS: -3.32079	SlogP: 2.0344	Reactive groups: 1

Topological Properties
Globularity: 0.0363025	Sterimol/B1: 2.49263	Sterimol/B2: 3.03587	Sterimol/B3: 4.10071
Sterimol/B4: 6.6429	Sterimol/L: 14.4096

Surface and Volume Properties
Accessible surface: 486.516	Positive charged surface: 254.174	Negative charged surface: 232.341	Volume: 240.375
Hydrophobic surface: 318.981	Hydrophilic surface: 167.535

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.