MMsINC Database Search


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MMsINC code: MMs00097184

Type: Ionized
Formula: C₁₂H₁₁N₂O₄-

SMILES:

O=C1N(CCCC(=O)[O-])C(=O)c2c1c(N)ccc2

InChI:

InChI=1/C12H12N2O4/c13-8-4-1-3-7-10(8)12(18)14(11(7)17)6-2-5-9(15)16/h1,3-4H,2,5-6,13H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5633 kcal/mol

Physical Properties
Molecular Weight: 247.23 g/mol	logS: -1.99559	SlogP: -0.6051	Reactive groups: 0

Topological Properties
Globularity: 0.0610206	Sterimol/B1: 3.27787	Sterimol/B2: 3.50343	Sterimol/B3: 3.73461
Sterimol/B4: 5.47592	Sterimol/L: 14.5069

Surface and Volume Properties
Accessible surface: 443.709	Positive charged surface: 256.998	Negative charged surface: 186.712	Volume: 216.25
Hydrophobic surface: 222.117	Hydrophilic surface: 221.592

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00097183
ASINEX-ZINC00241015