MMsINC Database Search


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MMsINC code: MMs00053095

Type: Neutral
Formula: C₁₂H₁₅N₃S

SMILES:

S=C1NN=C(N1CCCC)c1ccccc1

InChI:

InChI=1/C12H15N3S/c1-2-3-9-15-11(13-14-12(15)16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2949 kcal/mol

Physical Properties
Molecular Weight: 233.339 g/mol	logS: -4.10667	SlogP: 2.3384	Reactive groups: 0

Topological Properties
Globularity: 0.0707384	Sterimol/B1: 2.27894	Sterimol/B2: 3.03104	Sterimol/B3: 3.82156
Sterimol/B4: 7.74851	Sterimol/L: 12.259

Surface and Volume Properties
Accessible surface: 444.268	Positive charged surface: 251.102	Negative charged surface: 193.166	Volume: 232.375
Hydrophobic surface: 287.098	Hydrophilic surface: 157.17

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.