MMsINC Database Search


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MMsINC code: MMs00449427

Type: Neutral
Formula: C₁₆H₁₉N₃O₅

SMILES:

O(C(=O)C(NC(=O)NCC(OC)=O)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C16H19N3O5/c1-23-14(20)9-18-16(22)19-13(15(21)24-2)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8,13,17H,7,9H2,1-2H3,(H2,18,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9276 kcal/mol

Physical Properties
Molecular Weight: 333.344 g/mol	logS: -2.53994	SlogP: 0.72417	Reactive groups: 1

Topological Properties
Globularity: 0.105792	Sterimol/B1: 3.38535	Sterimol/B2: 3.96204	Sterimol/B3: 5.43399
Sterimol/B4: 7.79453	Sterimol/L: 15.3391

Surface and Volume Properties
Accessible surface: 589.352	Positive charged surface: 418.071	Negative charged surface: 168.131	Volume: 306.5
Hydrophobic surface: 424.52	Hydrophilic surface: 164.832

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.