MMsINC Database Search


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MMsINC code: MMs02322133

Type: Neutral
Formula: C₁₆H₁₈N₆S

SMILES:

S(Cc1ncccc1)c1nc(nc2n(cnc12)C1CCCC1)N

InChI:

InChI=1/C16H18N6S/c17-16-20-14-13(19-10-22(14)12-6-1-2-7-12)15(21-16)23-9-11-5-3-4-8-18-11/h3-5,8,10,12H,1-2,6-7,9H2,(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3938 kcal/mol

Physical Properties
Molecular Weight: 326.428 g/mol	logS: -4.63983	SlogP: 3.5728	Reactive groups: 0

Topological Properties
Globularity: 0.0482176	Sterimol/B1: 2.4402	Sterimol/B2: 2.74921	Sterimol/B3: 4.82982
Sterimol/B4: 6.84072	Sterimol/L: 18.1401

Surface and Volume Properties
Accessible surface: 585.353	Positive charged surface: 411.079	Negative charged surface: 174.274	Volume: 305.875
Hydrophobic surface: 412.3	Hydrophilic surface: 173.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.