MMsINC Database Search


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MMsINC code: MMs00285211

Type: Ionized
Formula: C₁₁H₁₃N₂O₃-

SMILES:

O=C(NC(C(C)C)C(=O)[O-])c1ncccc1

InChI:

InChI=1/C11H14N2O3/c1-7(2)9(11(15)16)13-10(14)8-5-3-4-6-12-8/h3-7,9H,1-2H3,(H,13,14)(H,15,16)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0089 kcal/mol

Physical Properties
Molecular Weight: 221.236 g/mol	logS: -1.41283	SlogP: -0.4141	Reactive groups: 0

Topological Properties
Globularity: 0.0922141	Sterimol/B1: 2.14016	Sterimol/B2: 2.2702	Sterimol/B3: 4.5688
Sterimol/B4: 6.15906	Sterimol/L: 13.1361

Surface and Volume Properties
Accessible surface: 434.181	Positive charged surface: 256.361	Negative charged surface: 177.82	Volume: 211.875
Hydrophobic surface: 275.43	Hydrophilic surface: 158.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00285210
ASINEX-ZINC03066458