MMsINC Database Search


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MMsINC code: MMs03188160

Type: Neutral
Formula: C₁₉H₁₅N₅O₂

SMILES:

OC(=O)c1cc(Nc2ncnc3n(ncc23)-c2cc(ccc2)C)ccc1

InChI:

InChI=1/C19H15N5O2/c1-12-4-2-7-15(8-12)24-18-16(10-22-24)17(20-11-21-18)23-14-6-3-5-13(9-14)19(25)26/h2-11H,1H3,(H,25,26)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0884 kcal/mol

Physical Properties
Molecular Weight: 345.362 g/mol	logS: -5.42773	SlogP: 3.56572	Reactive groups: 0

Topological Properties
Globularity: 0.0376452	Sterimol/B1: 2.4193	Sterimol/B2: 4.2262	Sterimol/B3: 4.74426
Sterimol/B4: 4.95268	Sterimol/L: 18.1702

Surface and Volume Properties
Accessible surface: 590.906	Positive charged surface: 364.379	Negative charged surface: 221.611	Volume: 319.875
Hydrophobic surface: 424.83	Hydrophilic surface: 166.076

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03188161
PUBCHEM-ZINC04993966