MMsINC Database Search


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MMsINC code: MMs01290699

Type: Neutral
Formula: C₁₆H₂₃N₃O₅

SMILES:

OC(C(NC(=O)NC1CCCCC1)CO)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H23N3O5/c20-10-14(18-16(22)17-12-4-2-1-3-5-12)15(21)11-6-8-13(9-7-11)19(23)24/h6-9,12,14-15,20-21H,1-5,10H2,(H2,17,18,22)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1244 kcal/mol

Physical Properties
Molecular Weight: 337.376 g/mol	logS: -3.22852	SlogP: 1.7165	Reactive groups: 1

Topological Properties
Globularity: 0.0827078	Sterimol/B1: 2.34986	Sterimol/B2: 4.33398	Sterimol/B3: 6.24347
Sterimol/B4: 6.35578	Sterimol/L: 14.8214

Surface and Volume Properties
Accessible surface: 587.697	Positive charged surface: 375.816	Negative charged surface: 211.881	Volume: 310
Hydrophobic surface: 392.937	Hydrophilic surface: 194.76

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.