MMsINC Database Search


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MMsINC code: MMs00141190

Type: Ionized
Formula: C₁₆H₁₃N₂O₃-

SMILES:

O(Cc1nc2c(n1C)cccc2)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H14N2O3/c1-18-14-5-3-2-4-13(14)17-15(18)10-21-12-8-6-11(7-9-12)16(19)20/h2-9H,10H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9473 kcal/mol

Physical Properties
Molecular Weight: 281.291 g/mol	logS: -3.57854	SlogP: 2.1414	Reactive groups: 0

Topological Properties
Globularity: 0.0346234	Sterimol/B1: 2.16545	Sterimol/B2: 2.27507	Sterimol/B3: 4.00486
Sterimol/B4: 5.35622	Sterimol/L: 17.1842

Surface and Volume Properties
Accessible surface: 508.266	Positive charged surface: 278.121	Negative charged surface: 230.145	Volume: 265.5
Hydrophobic surface: 382.924	Hydrophilic surface: 125.342

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00141189
ASINEX-ZINC00615474