MMsINC Database Search


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MMsINC code: MMs02210708

Type: Ionized
Formula: C₁₅H₁₃N₂O₃-

SMILES:

O(C)c1cc(ccc1)\C=N\Nc1ccc(cc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8217 kcal/mol

Physical Properties
Molecular Weight: 269.28 g/mol	logS: -3.28714	SlogP: 1.5047	Reactive groups: 0

Topological Properties
Globularity: 0.00236	Sterimol/B1: 2.3872	Sterimol/B2: 2.38995	Sterimol/B3: 3.68877
Sterimol/B4: 4.83071	Sterimol/L: 18.6448

Surface and Volume Properties
Accessible surface: 515.52	Positive charged surface: 293.405	Negative charged surface: 222.115	Volume: 257
Hydrophobic surface: 378.487	Hydrophilic surface: 137.033

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02210707
NANOSIN-ZINC04738506