MMsINC Database Search


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MMsINC code: MMs00763101

Type: Neutral
Formula: C₁₈H₁₇N₃O₅

SMILES:

o1cccc1C(NC(=O)C(C)C)c1cc([N+](=O)[O-])c2c(nccc2)c1O

InChI:

InChI=1/C18H17N3O5/c1-10(2)18(23)20-15(14-6-4-8-26-14)12-9-13(21(24)25)11-5-3-7-19-16(11)17(12)22/h3-10,15,22H,1-2H3,(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6731 kcal/mol

Physical Properties
Molecular Weight: 355.35 g/mol	logS: -4.4782	SlogP: 3.3987	Reactive groups: 0

Topological Properties
Globularity: 0.155182	Sterimol/B1: 3.67104	Sterimol/B2: 3.97672	Sterimol/B3: 4.8452
Sterimol/B4: 7.90955	Sterimol/L: 15.4078

Surface and Volume Properties
Accessible surface: 579	Positive charged surface: 310.979	Negative charged surface: 263.261	Volume: 317.25
Hydrophobic surface: 388.787	Hydrophilic surface: 190.213

Pharmacophoric Properties
Hydrogen bond donors: 2	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.