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MMsINC code: MMs01079567

Type: Neutral
Formula: C₁₄H₁₇N₃O₅

SMILES:

OC(=O)CCC(=O)NNC(=O)CCC(=O)Nc1ccccc1

InChI:

InChI=1/C14H17N3O5/c18-11(15-10-4-2-1-3-5-10)6-7-12(19)16-17-13(20)8-9-14(21)22/h1-5H,6-9H2,(H,15,18)(H,16,19)(H,17,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0913 kcal/mol

Physical Properties
Molecular Weight: 307.306 g/mol	logS: -1.56755	SlogP: 0.4175	Reactive groups: 0

Topological Properties
Globularity: 0.00928263	Sterimol/B1: 2.63607	Sterimol/B2: 2.83147	Sterimol/B3: 3.23532
Sterimol/B4: 4.46872	Sterimol/L: 21.6569

Surface and Volume Properties
Accessible surface: 578.546	Positive charged surface: 362.466	Negative charged surface: 216.08	Volume: 280.25
Hydrophobic surface: 330.139	Hydrophilic surface: 248.407

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01079568
CHEMSTAR-ZINC01895012