MMsINC Database Search


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MMsINC code: MMs00356053

Type: Ionized
Formula: C₉H₉N₂O₄-

SMILES:

OCC(NC(=O)c1ccncc1)C(=O)[O-]

InChI:

InChI=1/C9H10N2O4/c12-5-7(9(14)15)11-8(13)6-1-3-10-4-2-6/h1-4,7,12H,5H2,(H,11,13)(H,14,15)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6553 kcal/mol

Physical Properties
Molecular Weight: 209.181 g/mol	logS: -0.32662	SlogP: -2.0778	Reactive groups: 0

Topological Properties
Globularity: 0.0859842	Sterimol/B1: 2.57508	Sterimol/B2: 2.71823	Sterimol/B3: 3.98652
Sterimol/B4: 5.10247	Sterimol/L: 12.3493

Surface and Volume Properties
Accessible surface: 392.198	Positive charged surface: 232.402	Negative charged surface: 159.796	Volume: 181.375
Hydrophobic surface: 221.335	Hydrophilic surface: 170.863

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00356052
ASINEX-ZINC04611493