MMsINC Database Search


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MMsINC code: MMs02413988

Type: Neutral
Formula: C₁₄H₁₁N₃O₆

SMILES:

Oc1c(cccc1[N+](=O)[O-])C(=O)Nc1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C14H11N3O6/c1-8-5-6-10(12(7-8)17(22)23)15-14(19)9-3-2-4-11(13(9)18)16(20)21/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)=120.392 kcal/mol

Physical Properties
Molecular Weight: 317.257 g/mol	logS: -5.0473	SlogP: 2.76932	Reactive groups: 0

Topological Properties
Globularity: 0.0173329	Sterimol/B1: 2.47076	Sterimol/B2: 2.77046	Sterimol/B3: 3.48191
Sterimol/B4: 6.13115	Sterimol/L: 16.2562

Surface and Volume Properties
Accessible surface: 511.537	Positive charged surface: 226.969	Negative charged surface: 284.568	Volume: 259.5
Hydrophobic surface: 305.377	Hydrophilic surface: 206.16

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.