MMsINC Database Search


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MMsINC code: MMs00797017

Type: Neutral
Formula: C₁₃H₁₀N₄OS

SMILES:

S=C(N)c1oc2nc(ccc2c1N)-c1ccncc1

InChI:

InChI=1/C13H10N4OS/c14-10-8-1-2-9(7-3-5-16-6-4-7)17-13(8)18-11(10)12(15)19/h1-6H,14H2,(H2,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7896 kcal/mol

Physical Properties
Molecular Weight: 270.316 g/mol	logS: -4.65292	SlogP: 2.1062	Reactive groups: 0

Topological Properties
Globularity: 0.000226626	Sterimol/B1: 2.14187	Sterimol/B2: 2.52319	Sterimol/B3: 2.52413
Sterimol/B4: 6.26303	Sterimol/L: 15.4452

Surface and Volume Properties
Accessible surface: 466.126	Positive charged surface: 279.946	Negative charged surface: 174.821	Volume: 237
Hydrophobic surface: 243.17	Hydrophilic surface: 222.956

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.