MMsINC Database Search


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MMsINC code: MMs01200851

Type: Neutral
Formula: C₁₉H₁₇N₃O₅

SMILES:

o1c(ccc1C(O)=O)CN1CCn2c(ccc2)C1c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H17N3O5/c23-19(24)17-8-7-15(27-17)12-21-11-10-20-9-1-2-16(20)18(21)13-3-5-14(6-4-13)22(25)26/h1-9,18H,10-12H2,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7169 kcal/mol

Physical Properties
Molecular Weight: 367.361 g/mol	logS: -4.09524	SlogP: 3.921	Reactive groups: 0

Topological Properties
Globularity: 0.169819	Sterimol/B1: 2.30691	Sterimol/B2: 2.85669	Sterimol/B3: 5.12258
Sterimol/B4: 9.90469	Sterimol/L: 13.9233

Surface and Volume Properties
Accessible surface: 595.433	Positive charged surface: 321.003	Negative charged surface: 274.429	Volume: 325.375
Hydrophobic surface: 376.801	Hydrophilic surface: 218.632

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.