MMsINC Database Search


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MMsINC code: MMs02083087

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

O=C(Nc1ccccc1[N+](=O)[O-])C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C16H15N3O4/c1-11-6-8-12(9-7-11)10-17-15(20)16(21)18-13-4-2-3-5-14(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)=91.8709 kcal/mol

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

Topological Properties
Globularity: 0.0377037	Sterimol/B1: 3.18975	Sterimol/B2: 3.64429	Sterimol/B3: 4.25182
Sterimol/B4: 5.66252	Sterimol/L: 17.9263

Surface and Volume Properties
Accessible surface: 573.789	Positive charged surface: 294.409	Negative charged surface: 279.38	Volume: 285
Hydrophobic surface: 405.589	Hydrophilic surface: 168.2

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.