MMsINC Database Search


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MMsINC code: MMs00794630

Type: Neutral
Formula: C₁₇H₁₄N₄O₄

SMILES:

o1nc(nc1CCC(=O)Nc1ccc([N+](=O)[O-])cc1)-c1ccccc1

InChI:

InChI=1/C17H14N4O4/c22-15(18-13-6-8-14(9-7-13)21(23)24)10-11-16-19-17(20-25-16)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9851 kcal/mol

Physical Properties
Molecular Weight: 338.323 g/mol	logS: -5.88734	SlogP: 3.21607	Reactive groups: 0

Topological Properties
Globularity: 0.0302452	Sterimol/B1: 2.41736	Sterimol/B2: 3.33514	Sterimol/B3: 4.29775
Sterimol/B4: 4.40895	Sterimol/L: 21.0901

Surface and Volume Properties
Accessible surface: 602.11	Positive charged surface: 300.03	Negative charged surface: 302.08	Volume: 298.625
Hydrophobic surface: 426.881	Hydrophilic surface: 175.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.