MMsINC Database Search


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MMsINC code: MMs01357813

Type: Neutral
Formula: C₁₂H₁₃N₃O₄

SMILES:

O(CC(=O)N)c1ccc(cc1)C1(NC(=O)NC1=O)C

InChI:

InChI=1/C12H13N3O4/c1-12(10(17)14-11(18)15-12)7-2-4-8(5-3-7)19-6-9(13)16/h2-5H,6H2,1H3,(H2,13,16)(H2,14,15,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7723 kcal/mol

Physical Properties
Molecular Weight: 263.253 g/mol	logS: -2.56453	SlogP: -0.0832	Reactive groups: 0

Topological Properties
Globularity: 0.0794572	Sterimol/B1: 2.06468	Sterimol/B2: 4.23911	Sterimol/B3: 4.26532
Sterimol/B4: 5.78693	Sterimol/L: 14.9808

Surface and Volume Properties
Accessible surface: 467.052	Positive charged surface: 274.308	Negative charged surface: 192.744	Volume: 229.625
Hydrophobic surface: 190.453	Hydrophilic surface: 276.599

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: no related molecules available.