MMsINC Database Search


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MMsINC code: MMs00361627

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C16H15N3O4/c1-11-2-4-12(5-3-11)10-17-15(20)16(21)18-13-6-8-14(9-7-13)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)=87.3128 kcal/mol

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

Topological Properties
Globularity: 0.0380082	Sterimol/B1: 3.02488	Sterimol/B2: 3.4218	Sterimol/B3: 4.03296
Sterimol/B4: 6.15778	Sterimol/L: 19.3829

Surface and Volume Properties
Accessible surface: 578.624	Positive charged surface: 296.744	Negative charged surface: 281.88	Volume: 285.25
Hydrophobic surface: 392.799	Hydrophilic surface: 185.825

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.