MMsINC Database Search


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MMsINC code: MMs01634557

Type: Neutral
Formula: C₁₃H₁₅N₅OS

SMILES:

S=C(NCc1ccccc1)NNC=1NC(=CC(=O)N=1)C

InChI:

InChI=1/C13H15N5OS/c1-9-7-11(19)16-12(15-9)17-18-13(20)14-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,14,18,20)(H2,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3792 kcal/mol

Physical Properties
Molecular Weight: 289.363 g/mol	logS: -3.74266	SlogP: 0.8113	Reactive groups: 0

Topological Properties
Globularity: 0.0512284	Sterimol/B1: 2.01329	Sterimol/B2: 3.61759	Sterimol/B3: 3.6181
Sterimol/B4: 8.78435	Sterimol/L: 14.9069

Surface and Volume Properties
Accessible surface: 538.796	Positive charged surface: 284.284	Negative charged surface: 254.512	Volume: 266.625
Hydrophobic surface: 332.844	Hydrophilic surface: 205.952

Pharmacophoric Properties
Hydrogen bond donors: 4	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.