MMsINC Database Search


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MMsINC code: MMs01738457

Type: Ionized
Formula: C₈H₉N₂O₄-

SMILES:

O=C1NC(=O)N(C=C1)CCCC(=O)[O-]

InChI:

InChI=1/C8H10N2O4/c11-6-3-5-10(8(14)9-6)4-1-2-7(12)13/h3,5H,1-2,4H2,(H,12,13)(H,9,11,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.8282 kcal/mol

Physical Properties
Molecular Weight: 197.17 g/mol	logS: -0.64704	SlogP: -1.418	Reactive groups: 0

Topological Properties
Globularity: 0.0860021	Sterimol/B1: 2.45922	Sterimol/B2: 3.09362	Sterimol/B3: 3.28497
Sterimol/B4: 5.46628	Sterimol/L: 12.7005

Surface and Volume Properties
Accessible surface: 383.951	Positive charged surface: 198.383	Negative charged surface: 185.568	Volume: 168.25
Hydrophobic surface: 159.385	Hydrophilic surface: 224.566

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:

MMs01738456
IBS-ZINC00491221