MMsINC Database Search


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MMsINC code: MMs02238947

Type: Neutral
Formula: C₁₇H₂₀N₆S

SMILES:

S=C(NNC(=C)c1nccnc1)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C17H20N6S/c1-14(16-13-18-7-8-19-16)20-21-17(24)23-11-9-22(10-12-23)15-5-3-2-4-6-15/h2-8,13,20H,1,9-12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.557 kcal/mol

Physical Properties
Molecular Weight: 340.455 g/mol	logS: -2.30455	SlogP: 1.6486	Reactive groups: 1

Topological Properties
Globularity: 0.0443753	Sterimol/B1: 2.27679	Sterimol/B2: 3.47154	Sterimol/B3: 3.8967
Sterimol/B4: 6.92454	Sterimol/L: 19.5011

Surface and Volume Properties
Accessible surface: 593.648	Positive charged surface: 392.431	Negative charged surface: 201.217	Volume: 324
Hydrophobic surface: 440.406	Hydrophilic surface: 153.242

Pharmacophoric Properties
Hydrogen bond donors: 2	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.