MMsINC Database Search


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MMsINC code: MMs02467851

Type: Neutral
Formula: C₁₄H₂₁N₃O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)N1CCCCC1

InChI:

InChI=1/C14H21N3O5/c18-8-9-11(19)12(20)13(22-9)17-7-4-10(15-14(17)21)16-5-2-1-3-6-16/h4,7,9,11-13,18-20H,1-3,5-6,8H2/t9-,11+,12+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8705 kcal/mol

Physical Properties
Molecular Weight: 311.338 g/mol	logS: -0.61458	SlogP: -0.7409	Reactive groups: 0

Topological Properties
Globularity: 0.0681141	Sterimol/B1: 2.53005	Sterimol/B2: 4.02206	Sterimol/B3: 4.27034
Sterimol/B4: 5.47333	Sterimol/L: 14.4632

Surface and Volume Properties
Accessible surface: 524.436	Positive charged surface: 385.112	Negative charged surface: 139.325	Volume: 278.5
Hydrophobic surface: 314.127	Hydrophilic surface: 210.309

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.