MMsINC Database Search


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MMsINC code: MMs01284314

Type: Neutral
Formula: C₁₂H₁₅N₃O₄

SMILES:

O(C(=O)NNC(=O)C(NC(=O)c1ccccc1)C)C

InChI:

InChI=1/C12H15N3O4/c1-8(10(16)14-15-12(18)19-2)13-11(17)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,17)(H,14,16)(H,15,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8567 kcal/mol

Physical Properties
Molecular Weight: 265.269 g/mol	logS: -2.3921	SlogP: 0.1921	Reactive groups: 0

Topological Properties
Globularity: 0.02837	Sterimol/B1: 2.30596	Sterimol/B2: 2.35674	Sterimol/B3: 4.06971
Sterimol/B4: 5.41841	Sterimol/L: 17.2245

Surface and Volume Properties
Accessible surface: 515.209	Positive charged surface: 319.917	Negative charged surface: 195.292	Volume: 245.125
Hydrophobic surface: 339.867	Hydrophilic surface: 175.342

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.