MMsINC Database Search


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MMsINC code: MMs02543640

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O(C(C)(C)C)C(=O)NC(CC(O)=O)c1cccnc1

InChI:

InChI=1/C13H18N2O4/c1-13(2,3)19-12(18)15-10(7-11(16)17)9-5-4-6-14-8-9/h4-6,8,10H,7H2,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2159 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.20908	SlogP: 2.2176	Reactive groups: 0

Topological Properties
Globularity: 0.136531	Sterimol/B1: 3.28095	Sterimol/B2: 3.79067	Sterimol/B3: 3.96832
Sterimol/B4: 8.03472	Sterimol/L: 12.0614

Surface and Volume Properties
Accessible surface: 507.764	Positive charged surface: 344.246	Negative charged surface: 163.517	Volume: 254.75
Hydrophobic surface: 316.475	Hydrophilic surface: 191.289

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02543641
OAKWOOD-ZINC02389116