MMsINC Database Search


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MMsINC code: MMs00123225

Type: Neutral
Formula: C₁₆H₁₈N₆S

SMILES:

s1c2ncnc(N3CCN(CC3)c3ncccn3)c2cc1CC

InChI:

InChI=1/C16H18N6S/c1-2-12-10-13-14(19-11-20-15(13)23-12)21-6-8-22(9-7-21)16-17-4-3-5-18-16/h3-5,10-11H,2,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.887 kcal/mol

Physical Properties
Molecular Weight: 326.428 g/mol	logS: -4.68169	SlogP: 2.37027	Reactive groups: 0

Topological Properties
Globularity: 0.058562	Sterimol/B1: 2.33967	Sterimol/B2: 2.52083	Sterimol/B3: 4.359
Sterimol/B4: 8.9486	Sterimol/L: 15.7742

Surface and Volume Properties
Accessible surface: 565.405	Positive charged surface: 429.345	Negative charged surface: 132.087	Volume: 305
Hydrophobic surface: 427.058	Hydrophilic surface: 138.347

Pharmacophoric Properties
Hydrogen bond donors: 0	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.