MMsINC Database Search


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MMsINC code: MMs02052950

Type: Neutral
Formula: C₁₇H₁₄N₄O₄

SMILES:

o1c(nnc1NC(=O)c1ccccc1[N+](=O)[O-])-c1ccc(cc1C)C

InChI:

InChI=1/C17H14N4O4/c1-10-7-8-12(11(2)9-10)16-19-20-17(25-16)18-15(22)13-5-3-4-6-14(13)21(23)24/h3-9H,1-2H3,(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.525 kcal/mol

Physical Properties
Molecular Weight: 338.323 g/mol	logS: -7.66171	SlogP: 3.51394	Reactive groups: 0

Topological Properties
Globularity: 0.0264682	Sterimol/B1: 3.1088	Sterimol/B2: 3.17777	Sterimol/B3: 3.45509
Sterimol/B4: 5.38103	Sterimol/L: 18.5879

Surface and Volume Properties
Accessible surface: 570.137	Positive charged surface: 296.14	Negative charged surface: 273.997	Volume: 297.875
Hydrophobic surface: 406.562	Hydrophilic surface: 163.575

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.