MMsINC Database Search


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MMsINC code: MMs00484208

Type: Neutral
Formula: C₁₂H₁₇N₃O₄

SMILES:

Oc1ccc(cc1)CC(N)C(=O)NC(C(=O)N)CO

InChI:

InChI=1/C12H17N3O4/c13-9(5-7-1-3-8(17)4-2-7)12(19)15-10(6-16)11(14)18/h1-4,9-10,16-17H,5-6,13H2,(H2,14,18)(H,15,19)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7507 kcal/mol

Physical Properties
Molecular Weight: 267.285 g/mol	logS: -0.99791	SlogP: -1.77563	Reactive groups: 0

Topological Properties
Globularity: 0.0677238	Sterimol/B1: 2.93718	Sterimol/B2: 3.28973	Sterimol/B3: 3.85828
Sterimol/B4: 5.32014	Sterimol/L: 15.1765

Surface and Volume Properties
Accessible surface: 493.673	Positive charged surface: 327.719	Negative charged surface: 165.954	Volume: 245
Hydrophobic surface: 228.739	Hydrophilic surface: 264.934

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00484209
BACHEM-ZINC02561131