MMsINC Database Search


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MMsINC code: MMs02661028

Type: Neutral
Formula: C₁₂H₁₇N₃S

SMILES:

s1c2ncnc(N(CC)CC)c2cc1CC

InChI:

InChI=1/C12H17N3S/c1-4-9-7-10-11(15(5-2)6-3)13-8-14-12(10)16-9/h7-8H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6565 kcal/mol

Physical Properties
Molecular Weight: 235.355 g/mol	logS: -3.96092	SlogP: 3.09987	Reactive groups: 0

Topological Properties
Globularity: 0.0890424	Sterimol/B1: 2.8699	Sterimol/B2: 3.8493	Sterimol/B3: 4.45352
Sterimol/B4: 5.93208	Sterimol/L: 13.207

Surface and Volume Properties
Accessible surface: 452.972	Positive charged surface: 312.65	Negative charged surface: 136.012	Volume: 236.25
Hydrophobic surface: 317.862	Hydrophilic surface: 135.11

Pharmacophoric Properties
Hydrogen bond donors: 0	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.