MMsINC Database Search


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MMsINC code: MMs01349484

Type: Neutral
Formula: C₁₃H₁₃N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)CC#N)cc1)CC(=O)NC

InChI:

InChI=1/C13H13N3O4/c1-15-12(18)8-20-13(19)9-2-4-10(5-3-9)16-11(17)6-7-14/h2-5H,6,8H2,1H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3246 kcal/mol

Physical Properties
Molecular Weight: 275.264 g/mol	logS: -2.40056	SlogP: 0.441584	Reactive groups: 0

Topological Properties
Globularity: 0.0126731	Sterimol/B1: 2.7272	Sterimol/B2: 2.85351	Sterimol/B3: 2.99279
Sterimol/B4: 5.03951	Sterimol/L: 19.4416

Surface and Volume Properties
Accessible surface: 530.831	Positive charged surface: 347.091	Negative charged surface: 183.74	Volume: 251.25
Hydrophobic surface: 308.07	Hydrophilic surface: 222.761

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.