MMsINC Database Search


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MMsINC code: MMs02882466

Type: Ionized
Formula: C₁₀H₁₁N₂O₄-

SMILES:

O(CCNC(=O)c1cccnc1C(=O)[O-])C

InChI:

InChI=1/C10H12N2O4/c1-16-6-5-12-9(13)7-3-2-4-11-8(7)10(14)15/h2-4H,5-6H2,1H3,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8379 kcal/mol

Physical Properties
Molecular Weight: 223.208 g/mol	logS: -0.79828	SlogP: -1.1787	Reactive groups: 0

Topological Properties
Globularity: 0.0886679	Sterimol/B1: 2.56522	Sterimol/B2: 3.59628	Sterimol/B3: 4.90537
Sterimol/B4: 4.97899	Sterimol/L: 13.3668

Surface and Volume Properties
Accessible surface: 425.429	Positive charged surface: 289.772	Negative charged surface: 135.657	Volume: 201
Hydrophobic surface: 297.35	Hydrophilic surface: 128.079

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:

MMs02882465
PUBCHEM-ZINC02182270