MMsINC Database Search


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MMsINC code: MMs02388774

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O1Cc2c(nc(nc2)N(CC(O)=O)C)-c2c1cccc2

InChI:

InChI=1/C14H13N3O3/c1-17(7-12(18)19)14-15-6-9-8-20-11-5-3-2-4-10(11)13(9)16-14/h2-6H,7-8H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6277 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -3.38069	SlogP: 1.8232	Reactive groups: 0

Topological Properties
Globularity: 0.0464146	Sterimol/B1: 2.40084	Sterimol/B2: 2.49396	Sterimol/B3: 3.80314
Sterimol/B4: 7.20845	Sterimol/L: 14.7471

Surface and Volume Properties
Accessible surface: 481.476	Positive charged surface: 339.923	Negative charged surface: 136.888	Volume: 247.875
Hydrophobic surface: 336.256	Hydrophilic surface: 145.22

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02388775
NCID-ZINC04489521