MMsINC Database Search


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MMsINC code: MMs01742172

Type: Neutral
Formula: C₁₂H₁₇N₃S

SMILES:

S1C(CN=C1Nc1ccc(N(C)C)cc1)C

InChI:

InChI=1/C12H17N3S/c1-9-8-13-12(16-9)14-10-4-6-11(7-5-10)15(2)3/h4-7,9H,8H2,1-3H3,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1232 kcal/mol

Physical Properties
Molecular Weight: 235.355 g/mol	logS: -3.13304	SlogP: 2.6558	Reactive groups: 0

Topological Properties
Globularity: 0.029931	Sterimol/B1: 2.38047	Sterimol/B2: 3.3032	Sterimol/B3: 3.94143
Sterimol/B4: 5.18281	Sterimol/L: 15.0756

Surface and Volume Properties
Accessible surface: 476.696	Positive charged surface: 351.278	Negative charged surface: 125.418	Volume: 236.875
Hydrophobic surface: 381.966	Hydrophilic surface: 94.73

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