MMsINC Database Search


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MMsINC code: MMs00334771

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

S1c2c(N(CCC(=O)Nc3ncccc3)C1=O)cccc2

InChI:

InChI=1/C15H13N3O2S/c19-14(17-13-7-3-4-9-16-13)8-10-18-11-5-1-2-6-12(11)21-15(18)20/h1-7,9H,8,10H2,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1353 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -3.04294	SlogP: 3.1425	Reactive groups: 0

Topological Properties
Globularity: 0.0621873	Sterimol/B1: 2.53167	Sterimol/B2: 3.64348	Sterimol/B3: 4.12339
Sterimol/B4: 7.26953	Sterimol/L: 16.6447

Surface and Volume Properties
Accessible surface: 530.045	Positive charged surface: 297.551	Negative charged surface: 232.494	Volume: 270.125
Hydrophobic surface: 375.141	Hydrophilic surface: 154.904

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.