MMsINC Database Search


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MMsINC code: MMs00086653

Type: Neutral
Formula: C₁₆H₁₇N₃O₅

SMILES:

O=C1N(CC(O)CN2C(=O)c3c(cccc3)C2=O)C(=O)NC1(C)C

InChI:

InChI=1/C16H17N3O5/c1-16(2)14(23)19(15(24)17-16)8-9(20)7-18-12(21)10-5-3-4-6-11(10)13(18)22/h3-6,9,20H,7-8H2,1-2H3,(H,17,24)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4708 kcal/mol

Physical Properties
Molecular Weight: 331.328 g/mol	logS: -2.83056	SlogP: -0.0261	Reactive groups: 0

Topological Properties
Globularity: 0.0858425	Sterimol/B1: 2.2406	Sterimol/B2: 2.52947	Sterimol/B3: 4.86722
Sterimol/B4: 6.03227	Sterimol/L: 16.5497

Surface and Volume Properties
Accessible surface: 554.508	Positive charged surface: 327.378	Negative charged surface: 227.131	Volume: 294.625
Hydrophobic surface: 332.939	Hydrophilic surface: 221.569

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.