MMsINC Database Search


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MMsINC code: MMs02267881

Type: Neutral
Formula: C₁₂H₁₀N₂O₄

SMILES:

O=C1NC(=O)N(C=C1)Cc1ccc(cc1)C(O)=O

InChI:

InChI=1/C12H10N2O4/c15-10-5-6-14(12(18)13-10)7-8-1-3-9(4-2-8)11(16)17/h1-6H,7H2,(H,16,17)(H,13,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.5384 kcal/mol

Physical Properties
Molecular Weight: 246.222 g/mol	logS: -2.04436	SlogP: 1.2167	Reactive groups: 0

Topological Properties
Globularity: 0.13368	Sterimol/B1: 2.62755	Sterimol/B2: 3.26027	Sterimol/B3: 4.49879
Sterimol/B4: 5.16648	Sterimol/L: 13.5735

Surface and Volume Properties
Accessible surface: 426.75	Positive charged surface: 232.003	Negative charged surface: 194.747	Volume: 214.875
Hydrophobic surface: 208.35	Hydrophilic surface: 218.4

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02267882
NCID-ZINC01619304