MMsINC Database Search


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MMsINC code: MMs03002702

Type: Ionized
Formula: C₁₄H₁₁N₂O₃-

SMILES:

O=C(Nc1cc(N)ccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H12N2O3/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)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)=40.7716 kcal/mol

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

Topological Properties
Globularity: 0.0116073	Sterimol/B1: 2.097	Sterimol/B2: 3.15476	Sterimol/B3: 3.46614
Sterimol/B4: 5.87714	Sterimol/L: 14.5383

Surface and Volume Properties
Accessible surface: 460.176	Positive charged surface: 238.865	Negative charged surface: 221.311	Volume: 235.125
Hydrophobic surface: 299.707	Hydrophilic surface: 160.469

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:

MMs03002701
PUBCHEM-ZINC03157257