MMsINC Database Search


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MMsINC code: MMs00055034

Type: Ionized
Formula: C₁₅H₁₁N₂O₄-

SMILES:

O=C(C)c1ccc(NC(=O)c2cccnc2C(=O)[O-])cc1

InChI:

InChI=1/C15H12N2O4/c1-9(18)10-4-6-11(7-5-10)17-14(19)12-3-2-8-16-13(12)15(20)21/h2-8H,1H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6993 kcal/mol

Physical Properties
Molecular Weight: 283.263 g/mol	logS: -2.79177	SlogP: 0.9	Reactive groups: 0

Topological Properties
Globularity: 0.0143922	Sterimol/B1: 2.67103	Sterimol/B2: 3.11069	Sterimol/B3: 3.17304
Sterimol/B4: 5.49636	Sterimol/L: 16.7124

Surface and Volume Properties
Accessible surface: 494.325	Positive charged surface: 263.929	Negative charged surface: 230.396	Volume: 254.25
Hydrophobic surface: 336.115	Hydrophilic surface: 158.21

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00055033
APOLLO-ZINC02575591