MMsINC Database Search


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MMsINC code: MMs01084025

Type: Neutral
Formula: C₁₄H₁₁N₃O₇

SMILES:

O(C)c1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)ccc1

InChI:

InChI=1/C14H11N3O7/c1-24-10-4-2-3-8(5-10)15-14(19)11-6-9(16(20)21)7-12(13(11)18)17(22)23/h2-7,18H,1H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.766 kcal/mol

Physical Properties
Molecular Weight: 333.256 g/mol	logS: -4.62376	SlogP: 2.4695	Reactive groups: 0

Topological Properties
Globularity: 0.0248825	Sterimol/B1: 2.04068	Sterimol/B2: 3.55431	Sterimol/B3: 3.82512
Sterimol/B4: 6.74494	Sterimol/L: 15.6699

Surface and Volume Properties
Accessible surface: 531.968	Positive charged surface: 258.221	Negative charged surface: 273.747	Volume: 270.375
Hydrophobic surface: 297.321	Hydrophilic surface: 234.647

Pharmacophoric Properties
Hydrogen bond donors: 2	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.