MMsINC Database Search


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MMsINC code: MMs01745878

Type: Neutral
Formula: C₁₄H₁₃N₅S

SMILES:

S(Cc1ccccc1)c1nnc(n1N)-c1ncccc1

InChI:

InChI=1/C14H13N5S/c15-19-13(12-8-4-5-9-16-12)17-18-14(19)20-10-11-6-2-1-3-7-11/h1-9H,10,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0922 kcal/mol

Physical Properties
Molecular Weight: 283.359 g/mol	logS: -4.75067	SlogP: 2.6126	Reactive groups: 0

Topological Properties
Globularity: 0.0378472	Sterimol/B1: 3.57498	Sterimol/B2: 3.61278	Sterimol/B3: 3.64987
Sterimol/B4: 4.17299	Sterimol/L: 18.1391

Surface and Volume Properties
Accessible surface: 523.389	Positive charged surface: 303.221	Negative charged surface: 220.168	Volume: 264.5
Hydrophobic surface: 385.156	Hydrophilic surface: 138.233

Pharmacophoric Properties
Hydrogen bond donors: 1	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.