MMsINC Database Search


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MMsINC code: MMs02425457

Type: Neutral
Formula: C₁₅H₁₃N₃O₄

SMILES:

O=C(NCC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C15H13N3O4/c19-14(10-16-15(20)11-4-2-1-3-5-11)17-12-6-8-13(9-7-12)18(21)22/h1-9H,10H2,(H,16,20)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4531 kcal/mol

Physical Properties
Molecular Weight: 299.286 g/mol	logS: -4.31767	SlogP: 1.9633	Reactive groups: 0

Topological Properties
Globularity: 0.0116571	Sterimol/B1: 2.39573	Sterimol/B2: 3.00676	Sterimol/B3: 3.05467
Sterimol/B4: 5.57639	Sterimol/L: 18.4628

Surface and Volume Properties
Accessible surface: 534.908	Positive charged surface: 261.502	Negative charged surface: 273.406	Volume: 264.875
Hydrophobic surface: 360.76	Hydrophilic surface: 174.148

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.