MMsINC Database Search


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MMsINC code: MMs03538547

Type: Neutral
Formula: C₁₄H₂₀N₄O₅

SMILES:

OC(=O)CN(Cc1cc(NC(=O)C(N)CN)ccc1)CC(O)=O

InChI:

InChI=1/C14H20N4O5/c15-5-11(16)14(23)17-10-3-1-2-9(4-10)6-18(7-12(19)20)8-13(21)22/h1-4,11H,5-8,15-16H2,(H,17,23)(H,19,20)(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.437 kcal/mol

Physical Properties
Molecular Weight: 324.337 g/mol	logS: -0.83282	SlogP: -0.8513	Reactive groups: 0

Topological Properties
Globularity: 0.0694569	Sterimol/B1: 2.51016	Sterimol/B2: 3.40972	Sterimol/B3: 3.81683
Sterimol/B4: 8.22729	Sterimol/L: 17.0906

Surface and Volume Properties
Accessible surface: 563.315	Positive charged surface: 378.33	Negative charged surface: 184.984	Volume: 292.5
Hydrophobic surface: 242.09	Hydrophilic surface: 321.225

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	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.