MMsINC Database Search


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MMsINC code: MMs01729406

Type: Neutral
Formula: C₁₄H₁₅N₃O₄

SMILES:

O(C)c1ccc(cc1)C(=O)NC(Cc1[nH]cnc1)C(O)=O

InChI:

InChI=1/C14H15N3O4/c1-21-11-4-2-9(3-5-11)13(18)17-12(14(19)20)6-10-7-15-8-16-10/h2-5,7-8,12H,6H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8586 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -2.16374	SlogP: 0.84397	Reactive groups: 0

Topological Properties
Globularity: 0.109474	Sterimol/B1: 2.57101	Sterimol/B2: 4.42459	Sterimol/B3: 4.7875
Sterimol/B4: 6.01361	Sterimol/L: 14.3343

Surface and Volume Properties
Accessible surface: 520.009	Positive charged surface: 360.42	Negative charged surface: 159.589	Volume: 263.875
Hydrophobic surface: 345.751	Hydrophilic surface: 174.258

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.