MMsINC Database Search


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MMsINC code: MMs02142589

Type: Neutral
Formula: C₁₆H₁₇N₃O₅

SMILES:

O(CC(O)CNC(=O)Nc1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H17N3O5/c20-14(10-17-16(21)18-12-4-2-1-3-5-12)11-24-15-8-6-13(7-9-15)19(22)23/h1-9,14,20H,10-11H2,(H2,17,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9846 kcal/mol

Physical Properties
Molecular Weight: 331.328 g/mol	logS: -3.8606	SlogP: 2.1562	Reactive groups: 0

Topological Properties
Globularity: 0.0130661	Sterimol/B1: 2.71184	Sterimol/B2: 2.9493	Sterimol/B3: 3.15935
Sterimol/B4: 4.96389	Sterimol/L: 21.1865

Surface and Volume Properties
Accessible surface: 599.629	Positive charged surface: 329.506	Negative charged surface: 270.124	Volume: 300.25
Hydrophobic surface: 405.132	Hydrophilic surface: 194.497

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.