MMsINC Database Search


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MMsINC code: MMs03105402

Type: Ionized
Formula: C₁₆H₁₃N₂O₂-

SMILES:

O=C([O-])CC(c1cccnc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H14N2O2/c19-16(20)8-13(11-4-3-7-17-9-11)14-10-18-15-6-2-1-5-12(14)15/h1-7,9-10,13,18H,8H2,(H,19,20)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5027 kcal/mol

Physical Properties
Molecular Weight: 265.292 g/mol	logS: -2.23234	SlogP: 1.8348	Reactive groups: 0

Topological Properties
Globularity: 0.268428	Sterimol/B1: 3.09983	Sterimol/B2: 3.38087	Sterimol/B3: 4.88331
Sterimol/B4: 7.80532	Sterimol/L: 11.7686

Surface and Volume Properties
Accessible surface: 477.606	Positive charged surface: 267.368	Negative charged surface: 206.971	Volume: 258
Hydrophobic surface: 335.433	Hydrophilic surface: 142.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs03105401
PUBCHEM-ZINC04235005