MMsINC Database Search


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MMsINC code: MMs03451088

Type: Ionized
Formula: C₁₈H₁₃N₂O₃-

SMILES:

Oc1c2nc(ccc2ccc1C(=O)[O-])\C=C\c1ccc(N)cc1

InChI:

InChI=1/C18H14N2O3/c19-13-6-1-11(2-7-13)3-8-14-9-4-12-5-10-15(18(22)23)17(21)16(12)20-14/h1-10,21H,19H2,(H,22,23)/p-1/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7346 kcal/mol

Physical Properties
Molecular Weight: 305.313 g/mol	logS: -3.9624	SlogP: 2.0565	Reactive groups: 0

Topological Properties
Globularity: 0.0145259	Sterimol/B1: 2.097	Sterimol/B2: 3.50587	Sterimol/B3: 3.97153
Sterimol/B4: 6.11275	Sterimol/L: 17.8462

Surface and Volume Properties
Accessible surface: 542.496	Positive charged surface: 281.106	Negative charged surface: 256.2	Volume: 283.375
Hydrophobic surface: 350.857	Hydrophilic surface: 191.639

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03451087
PUBCHEM-ZINC05933151