MMsINC Database Search


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MMsINC code: MMs02083216

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C16H15N3O4/c1-11-5-7-12(8-6-11)10-17-15(20)16(21)18-13-3-2-4-14(9-13)19(22)23/h2-9H,10H2,1H3,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7181 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -4.79159	SlogP: 2.42452	Reactive groups: 0

Topological Properties
Globularity: 0.0414624	Sterimol/B1: 3.25843	Sterimol/B2: 3.26231	Sterimol/B3: 4.2834
Sterimol/B4: 5.55961	Sterimol/L: 19.4133

Surface and Volume Properties
Accessible surface: 578.656	Positive charged surface: 297.583	Negative charged surface: 281.073	Volume: 284.625
Hydrophobic surface: 392.424	Hydrophilic surface: 186.232

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.