MMsINC Database Search


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MMsINC code: MMs02112092

Type: Neutral
Formula: C₁₇H₁₄N₄O₄

SMILES:

O(C)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(-n3nccc3)cc2)cc1

InChI:

InChI=1/C17H14N4O4/c1-25-14-6-4-13(5-7-14)19-17(22)12-3-8-15(16(11-12)21(23)24)20-10-2-9-18-20/h2-11H,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.828 kcal/mol

Physical Properties
Molecular Weight: 338.323 g/mol	logS: -4.34939	SlogP: 3.0414	Reactive groups: 0

Topological Properties
Globularity: 0.0131462	Sterimol/B1: 2.52972	Sterimol/B2: 3.56623	Sterimol/B3: 4.34441
Sterimol/B4: 4.95322	Sterimol/L: 19.5289

Surface and Volume Properties
Accessible surface: 570.472	Positive charged surface: 311.812	Negative charged surface: 258.66	Volume: 299.25
Hydrophobic surface: 428.712	Hydrophilic surface: 141.76

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.