MMsINC Database Search


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MMsINC code: MMs00098374

Type: Neutral
Formula: C₁₂H₁₃N₃S

SMILES:

S=C1NN=C(N1CC(C)=C)c1ccccc1

InChI:

InChI=1/C12H13N3S/c1-9(2)8-15-11(13-14-12(15)16)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4016 kcal/mol

Physical Properties
Molecular Weight: 231.323 g/mol	logS: -3.57565	SlogP: 2.1144	Reactive groups: 0

Topological Properties
Globularity: 0.185712	Sterimol/B1: 2.54406	Sterimol/B2: 2.67331	Sterimol/B3: 4.20056
Sterimol/B4: 6.68514	Sterimol/L: 12.3974

Surface and Volume Properties
Accessible surface: 432.06	Positive charged surface: 223.846	Negative charged surface: 208.214	Volume: 225.625
Hydrophobic surface: 262.567	Hydrophilic surface: 169.493

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.