MMsINC Database Search


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MMsINC code: MMs01745584

Type: Neutral
Formula: C₁₅H₁₃N₅S

SMILES:

Sc1nnc(n1\N=C\c1cc(ccc1)C)-c1ccncc1

InChI:

InChI=1/C15H13N5S/c1-11-3-2-4-12(9-11)10-17-20-14(18-19-15(20)21)13-5-7-16-8-6-13/h2-10H,1H3,(H,19,21)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4771 kcal/mol

Physical Properties
Molecular Weight: 295.37 g/mol	logS: -5.40569	SlogP: 2.81942	Reactive groups: 0

Topological Properties
Globularity: 0.109561	Sterimol/B1: 2.32733	Sterimol/B2: 4.49258	Sterimol/B3: 5.84212
Sterimol/B4: 7.20478	Sterimol/L: 14.2195

Surface and Volume Properties
Accessible surface: 531.955	Positive charged surface: 298.144	Negative charged surface: 233.811	Volume: 278.875
Hydrophobic surface: 403.236	Hydrophilic surface: 128.719

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.