MMsINC Database Search


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MMsINC code: MMs02996828

Type: Neutral
Formula: C₁₆H₁₇N₃O₅

SMILES:

OC(C(NC(=O)Nc1ccccc1)CO)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H17N3O5/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/h1-9,14-15,20-21H,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)=83.3701 kcal/mol

Physical Properties
Molecular Weight: 331.328 g/mol	logS: -3.58124	SlogP: 1.9063	Reactive groups: 0

Topological Properties
Globularity: 0.146792	Sterimol/B1: 3.29147	Sterimol/B2: 4.38414	Sterimol/B3: 5.16304
Sterimol/B4: 7.44276	Sterimol/L: 13.8053

Surface and Volume Properties
Accessible surface: 572.621	Positive charged surface: 305.847	Negative charged surface: 266.773	Volume: 296
Hydrophobic surface: 366.792	Hydrophilic surface: 205.829

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.