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MMsINC code: MMs01185707

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O1CCCC1Cn1c2c(nc1CNC(=O)C)cc(cc2)C(O)=O

InChI:

InChI=1/C16H19N3O4/c1-10(20)17-8-15-18-13-7-11(16(21)22)4-5-14(13)19(15)9-12-3-2-6-23-12/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,17,20)(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1056 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.34832	SlogP: 2.0824	Reactive groups: 0

Topological Properties
Globularity: 0.0882341	Sterimol/B1: 2.47938	Sterimol/B2: 2.59734	Sterimol/B3: 4.53116
Sterimol/B4: 7.72484	Sterimol/L: 15.5433

Surface and Volume Properties
Accessible surface: 538.618	Positive charged surface: 353.952	Negative charged surface: 184.666	Volume: 297.25
Hydrophobic surface: 362.297	Hydrophilic surface: 176.321

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01185708
COMGENEX-ZINC06690364