MMsINC Database Search


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MMsINC code: MMs00611574

Type: Neutral
Formula: C₁₇H₁₇N₅S

SMILES:

s1cc(nc1N1CCN(CC1)c1ncccn1)-c1ccccc1

InChI:

InChI=1/C17H17N5S/c1-2-5-14(6-3-1)15-13-23-17(20-15)22-11-9-21(10-12-22)16-18-7-4-8-19-16/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.407 kcal/mol

Physical Properties
Molecular Weight: 323.424 g/mol	logS: -4.55403	SlogP: 2.9267	Reactive groups: 0

Topological Properties
Globularity: 0.0206392	Sterimol/B1: 2.75036	Sterimol/B2: 3.16916	Sterimol/B3: 3.37473
Sterimol/B4: 6.25886	Sterimol/L: 18.7179

Surface and Volume Properties
Accessible surface: 570.117	Positive charged surface: 381.284	Negative charged surface: 188.832	Volume: 306.5
Hydrophobic surface: 511.107	Hydrophilic surface: 59.01

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.