MMsINC Database Search


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MMsINC code: MMs00585069

Type: Neutral
Formula: C₁₂H₁₇N₃S

SMILES:

S=C1NC(NN1c1ccccc1)(CCC)C

InChI:

InChI=1/C12H17N3S/c1-3-9-12(2)13-11(16)15(14-12)10-7-5-4-6-8-10/h4-8,14H,3,9H2,1-2H3,(H,13,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3956 kcal/mol

Physical Properties
Molecular Weight: 235.355 g/mol	logS: -3.81234	SlogP: 2.402	Reactive groups: 0

Topological Properties
Globularity: 0.0941773	Sterimol/B1: 2.39394	Sterimol/B2: 2.74462	Sterimol/B3: 5.14321
Sterimol/B4: 5.8031	Sterimol/L: 14.5343

Surface and Volume Properties
Accessible surface: 470.384	Positive charged surface: 273.67	Negative charged surface: 196.715	Volume: 236.375
Hydrophobic surface: 332.924	Hydrophilic surface: 137.46

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.