MMsINC Database Search


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MMsINC code: MMs02150904

Type: Neutral
Formula: C₁₇H₁₅N₅S

SMILES:

S=C(N\N=C\c1cn(nc1-c1ccccc1)-c1ccccc1)N

InChI:

InChI=1/C17H15N5S/c18-17(23)20-19-11-14-12-22(15-9-5-2-6-10-15)21-16(14)13-7-3-1-4-8-13/h1-12H,(H3,18,20,23)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5266 kcal/mol

Physical Properties
Molecular Weight: 321.408 g/mol	logS: -5.12005	SlogP: 2.7064	Reactive groups: 0

Topological Properties
Globularity: 0.0246569	Sterimol/B1: 2.74964	Sterimol/B2: 2.86409	Sterimol/B3: 2.86435
Sterimol/B4: 11.7001	Sterimol/L: 14.6822

Surface and Volume Properties
Accessible surface: 594.138	Positive charged surface: 289.385	Negative charged surface: 304.752	Volume: 308.25
Hydrophobic surface: 383.167	Hydrophilic surface: 210.971

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.