MMsINC Database Search


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MMsINC code: MMs03456325

Type: Neutral
Formula: C₁₉H₁₇N₃O₅

SMILES:

O=C1N(C(Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)CC1

InChI:

InChI=1/C19H17N3O5/c23-17-10-11-18(24)21(17)16(12-13-4-2-1-3-5-13)19(25)20-14-6-8-15(9-7-14)22(26)27/h1-9,16H,10-12H2,(H,20,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8976 kcal/mol

Physical Properties
Molecular Weight: 367.361 g/mol	logS: -4.57314	SlogP: 2.29357	Reactive groups: 0

Topological Properties
Globularity: 0.0527804	Sterimol/B1: 3.14537	Sterimol/B2: 3.46011	Sterimol/B3: 4.19068
Sterimol/B4: 7.61177	Sterimol/L: 17.5095

Surface and Volume Properties
Accessible surface: 595.38	Positive charged surface: 292.183	Negative charged surface: 303.197	Volume: 326.625
Hydrophobic surface: 427.101	Hydrophilic surface: 168.279

Pharmacophoric Properties
Hydrogen bond donors: 1	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.