MMsINC Database Search


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MMsINC code: MMs02641901

Type: Ionized
Formula: C₁₇H₁₁N₂O₃-

SMILES:

Oc1ccc(cc1\C=N\c1cc2c(nccc2)cc1)C(=O)[O-]

InChI:

InChI=1/C17H12N2O3/c20-16-6-3-12(17(21)22)8-13(16)10-19-14-4-5-15-11(9-14)2-1-7-18-15/h1-10,20H,(H,21,22)/p-1/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7512 kcal/mol

Physical Properties
Molecular Weight: 291.286 g/mol	logS: -3.76606	SlogP: 2.0545	Reactive groups: 0

Topological Properties
Globularity: 0.0797047	Sterimol/B1: 2.71334	Sterimol/B2: 4.56917	Sterimol/B3: 4.65604
Sterimol/B4: 5.74193	Sterimol/L: 17.1746

Surface and Volume Properties
Accessible surface: 526.302	Positive charged surface: 274.557	Negative charged surface: 246.566	Volume: 267.25
Hydrophobic surface: 372.005	Hydrophilic surface: 154.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02641900
PUBCHEM-ZINC00222213