MMsINC Database Search


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MMsINC code: MMs03502838

Type: Ionized
Formula: C₁₆H₁₃N₂O₂-

SMILES:

O=C([O-])C(C)c1ccc(-n2nc3c(cccc3)c2)cc1

InChI:

InChI=1/C16H14N2O2/c1-11(16(19)20)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)17-18/h2-11H,1H3,(H,19,20)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.402 kcal/mol

Physical Properties
Molecular Weight: 265.292 g/mol	logS: -3.87856	SlogP: 1.8789	Reactive groups: 0

Topological Properties
Globularity: 0.0334647	Sterimol/B1: 2.40704	Sterimol/B2: 3.79635	Sterimol/B3: 4.33205
Sterimol/B4: 5.33628	Sterimol/L: 15.8131

Surface and Volume Properties
Accessible surface: 500.685	Positive charged surface: 244.278	Negative charged surface: 250.168	Volume: 256.5
Hydrophobic surface: 365.161	Hydrophilic surface: 135.524

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03502837
PUBCHEM-ZINC06030345