MMsINC Database Search


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MMsINC code: MMs00613083

Type: Neutral
Formula: C₁₇H₁₇N₅S

SMILES:

S=C(Nc1ccccc1)c1cnn(c1C)-c1nc(cc(n1)C)C

InChI:

InChI=1/C17H17N5S/c1-11-9-12(2)20-17(19-11)22-13(3)15(10-18-22)16(23)21-14-7-5-4-6-8-14/h4-10H,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.914 kcal/mol

Physical Properties
Molecular Weight: 323.424 g/mol	logS: -5.18851	SlogP: 3.37516	Reactive groups: 0

Topological Properties
Globularity: 0.0176462	Sterimol/B1: 2.00642	Sterimol/B2: 2.56258	Sterimol/B3: 3.1949
Sterimol/B4: 7.14439	Sterimol/L: 17.9679

Surface and Volume Properties
Accessible surface: 573.042	Positive charged surface: 341.04	Negative charged surface: 232.002	Volume: 308.875
Hydrophobic surface: 473.934	Hydrophilic surface: 99.108

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.