MMsINC Database Search


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MMsINC code: MMs00182410

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

o1c2c(nc1-c1cc(C)c(\N=C\c3ccc([N+](=O)[O-])cc3)cc1)cc(cc2)C

InChI:

InChI=1/C22H17N3O3/c1-14-3-10-21-20(11-14)24-22(28-21)17-6-9-19(15(2)12-17)23-13-16-4-7-18(8-5-16)25(26)27/h3-13H,1-2H3/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2039 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -8.04991	SlogP: 5.77044	Reactive groups: 0

Topological Properties
Globularity: 0.012359	Sterimol/B1: 2.38182	Sterimol/B2: 2.71335	Sterimol/B3: 3.15394
Sterimol/B4: 6.57115	Sterimol/L: 22.4659

Surface and Volume Properties
Accessible surface: 656.983	Positive charged surface: 347.165	Negative charged surface: 309.818	Volume: 348.625
Hydrophobic surface: 524.671	Hydrophilic surface: 132.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.