MMsINC Database Search


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MMsINC code: MMs03216094

Type: Neutral
Formula: C₁₇H₁₇N₃O₅

SMILES:

Oc1ccc(cc1)CC(NC(=O)C)C(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H17N3O5/c1-11(21)18-16(10-12-2-8-15(22)9-3-12)17(23)19-13-4-6-14(7-5-13)20(24)25/h2-9,16,22H,10H2,1H3,(H,18,21)(H,19,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.887 kcal/mol

Physical Properties
Molecular Weight: 343.339 g/mol	logS: -4.02455	SlogP: 1.98627	Reactive groups: 0

Topological Properties
Globularity: 0.0301538	Sterimol/B1: 2.09642	Sterimol/B2: 2.91098	Sterimol/B3: 3.02062
Sterimol/B4: 8.37566	Sterimol/L: 18.2618

Surface and Volume Properties
Accessible surface: 587.014	Positive charged surface: 307.872	Negative charged surface: 279.142	Volume: 308.125
Hydrophobic surface: 388.21	Hydrophilic surface: 198.804

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.