MMsINC Database Search


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MMsINC code: MMs01685566

Type: Neutral
Formula: C₁₄H₁₉N₃S

SMILES:

S=C(NC1C2CC(C1)CC2)Nc1nc(ccc1)C

InChI:

InChI=1/C14H19N3S/c1-9-3-2-4-13(15-9)17-14(18)16-12-8-10-5-6-11(12)7-10/h2-4,10-12H,5-8H2,1H3,(H2,15,16,17,18)/t10-,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1142 kcal/mol

Physical Properties
Molecular Weight: 261.393 g/mol	logS: -3.58221	SlogP: 2.86502	Reactive groups: 0

Topological Properties
Globularity: 0.0527422	Sterimol/B1: 2.01132	Sterimol/B2: 3.22883	Sterimol/B3: 3.78089
Sterimol/B4: 6.70769	Sterimol/L: 14.9808

Surface and Volume Properties
Accessible surface: 498.981	Positive charged surface: 339.353	Negative charged surface: 159.628	Volume: 261.5
Hydrophobic surface: 412.507	Hydrophilic surface: 86.474

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.