MMsINC Database Search


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MMsINC code: MMs01769481

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O=C1NCCN(C(=O)c2ccccc2N)C1CC(OC)=O

InChI:

InChI=1/C14H17N3O4/c1-21-12(18)8-11-13(19)16-6-7-17(11)14(20)9-4-2-3-5-10(9)15/h2-5,11H,6-8,15H2,1H3,(H,16,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.12 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -1.7574	SlogP: -0.2275	Reactive groups: 1

Topological Properties
Globularity: 0.212615	Sterimol/B1: 2.23841	Sterimol/B2: 3.35534	Sterimol/B3: 4.69611
Sterimol/B4: 8.85792	Sterimol/L: 12.3887

Surface and Volume Properties
Accessible surface: 497.811	Positive charged surface: 357.919	Negative charged surface: 139.891	Volume: 263.5
Hydrophobic surface: 347.242	Hydrophilic surface: 150.569

Pharmacophoric Properties
Hydrogen bond donors: 2	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.