MMsINC Database Search


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MMsINC code: MMs00797896

Type: Neutral
Formula: C₁₅H₁₂N₄O₂S

SMILES:

s1c2c(nc1NC(=O)C(=O)NCc1ccncc1)cccc2

InChI:

InChI=1/C15H12N4O2S/c20-13(17-9-10-5-7-16-8-6-10)14(21)19-15-18-11-3-1-2-4-12(11)22-15/h1-8H,9H2,(H,17,20)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.172 kcal/mol

Physical Properties
Molecular Weight: 312.353 g/mol	logS: -3.55615	SlogP: 2.2126	Reactive groups: 0

Topological Properties
Globularity: 0.0302327	Sterimol/B1: 3.62126	Sterimol/B2: 3.62404	Sterimol/B3: 4.27899
Sterimol/B4: 4.31354	Sterimol/L: 18.2255

Surface and Volume Properties
Accessible surface: 554.753	Positive charged surface: 338.247	Negative charged surface: 216.506	Volume: 276.375
Hydrophobic surface: 392.801	Hydrophilic surface: 161.952

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.