MMsINC Database Search


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MMsINC code: MMs02112093

Type: Neutral
Formula: C₁₇H₁₄N₄O₄

SMILES:

O(C)c1cc(NC(=O)c2cc([N+](=O)[O-])c(-n3nccc3)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.931 kcal/mol

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

Topological Properties
Globularity: 0.0157865	Sterimol/B1: 2.09038	Sterimol/B2: 3.67953	Sterimol/B3: 3.92665
Sterimol/B4: 5.82254	Sterimol/L: 18.277

Surface and Volume Properties
Accessible surface: 576.745	Positive charged surface: 318.421	Negative charged surface: 258.324	Volume: 299.125
Hydrophobic surface: 433.988	Hydrophilic surface: 142.757

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.