MMsINC Database Search


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MMsINC code: MMs00371181

Type: Ionized
Formula: C₁₉H₁₄N₃O₅-

SMILES:

O=C\1N(c2cc(ccc2)C)C(=O)NC(=O)/C/1=C\Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C19H15N3O5/c1-11-4-2-7-14(8-11)22-17(24)15(16(23)21-19(22)27)10-20-13-6-3-5-12(9-13)18(25)26/h2-10,20H,1H3,(H,25,26)(H,21,23,27)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.403 kcal/mol

Physical Properties
Molecular Weight: 364.337 g/mol	logS: -4.82239	SlogP: 0.93732	Reactive groups: 0

Topological Properties
Globularity: 0.0160174	Sterimol/B1: 2.5492	Sterimol/B2: 3.85345	Sterimol/B3: 4.78619
Sterimol/B4: 6.874	Sterimol/L: 17.6016

Surface and Volume Properties
Accessible surface: 599.336	Positive charged surface: 291.764	Negative charged surface: 307.571	Volume: 323.5
Hydrophobic surface: 371.119	Hydrophilic surface: 228.217

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00371180
ASINEX-ZINC04797335