MMsINC Database Search


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MMsINC code: MMs01327249

Type: Neutral
Formula: C₁₉H₁₇N₃O₅

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(C)C)C(=O)c2c1cc([N+](=O)[O-])cc2

InChI:

InChI=1/C19H17N3O5/c1-11(2)12-3-5-13(6-4-12)20-17(23)10-21-18(24)15-8-7-14(22(26)27)9-16(15)19(21)25/h3-9,11H,10H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1924 kcal/mol

Physical Properties
Molecular Weight: 367.361 g/mol	logS: -6.22575	SlogP: 2.9529	Reactive groups: 0

Topological Properties
Globularity: 0.058084	Sterimol/B1: 3.23921	Sterimol/B2: 3.58296	Sterimol/B3: 5.06193
Sterimol/B4: 5.37451	Sterimol/L: 19.2409

Surface and Volume Properties
Accessible surface: 626.104	Positive charged surface: 331.138	Negative charged surface: 294.966	Volume: 328.875
Hydrophobic surface: 383.811	Hydrophilic surface: 242.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.