MMsINC Database Search


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MMsINC code: MMs02203365

Type: Ionized
Formula: C₁₅H₁₃N₂O₃-

SMILES:

Oc1ccc(cc1\C=N/Nc1ccccc1C(=O)[O-])C

InChI:

InChI=1/C15H14N2O3/c1-10-6-7-14(18)11(8-10)9-16-17-13-5-3-2-4-12(13)15(19)20/h2-9,17-18H,1H3,(H,19,20)/p-1/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4033 kcal/mol

Physical Properties
Molecular Weight: 269.28 g/mol	logS: -3.34873	SlogP: 1.51012	Reactive groups: 0

Topological Properties
Globularity: 0.0819317	Sterimol/B1: 2.23148	Sterimol/B2: 2.44882	Sterimol/B3: 4.63823
Sterimol/B4: 7.02168	Sterimol/L: 13.9223

Surface and Volume Properties
Accessible surface: 485.169	Positive charged surface: 265.766	Negative charged surface: 219.403	Volume: 253.25
Hydrophobic surface: 356.499	Hydrophilic surface: 128.67

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02203364
NANOSIN-ZINC03897462