MMsINC Database Search


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MMsINC code: MMs00571421

Type: Neutral
Formula: C₁₅H₁₅N₅OS

SMILES:

s1c(C)c(cc1\C=N\NC(=O)N)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C15H15N5OS/c1-10-11(6-12(22-10)7-18-19-15(16)21)8-20-9-17-13-4-2-3-5-14(13)20/h2-7,9H,8H2,1H3,(H3,16,19,21)/b18-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7273 kcal/mol

Physical Properties
Molecular Weight: 313.385 g/mol	logS: -3.91913	SlogP: 2.72312	Reactive groups: 0

Topological Properties
Globularity: 0.0815412	Sterimol/B1: 2.26208	Sterimol/B2: 3.33103	Sterimol/B3: 4.09296
Sterimol/B4: 8.79909	Sterimol/L: 15.4605

Surface and Volume Properties
Accessible surface: 546.47	Positive charged surface: 322.746	Negative charged surface: 223.725	Volume: 289.75
Hydrophobic surface: 338.593	Hydrophilic surface: 207.877

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.