MMsINC Database Search


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MMsINC code: MMs03956678

Type: Ionized
Formula: C₁₄H₁₁N₂O₃-

SMILES:

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

InChI:

InChI=1/C14H12N2O3/c15-11-3-1-2-10(8-11)13(17)16-12-6-4-9(5-7-12)14(18)19/h1-8H,15H2,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2038 kcal/mol

Physical Properties
Molecular Weight: 255.253 g/mol	logS: -3.3056	SlogP: 0.8846	Reactive groups: 0

Topological Properties
Globularity: 0.0204365	Sterimol/B1: 2.13659	Sterimol/B2: 2.49818	Sterimol/B3: 3.23959
Sterimol/B4: 5.25523	Sterimol/L: 16.1992

Surface and Volume Properties
Accessible surface: 476.73	Positive charged surface: 244.082	Negative charged surface: 232.648	Volume: 236.75
Hydrophobic surface: 286.725	Hydrophilic surface: 190.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs03956677
VITASM-ZINC04688104