MMsINC Database Search


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MMsINC code: MMs02269559

Type: Neutral
Formula: C₁₁H₁₄N₄O₆

SMILES:

OC(=O)C(N)CCC(N)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C11H14N4O6/c12-8(3-4-9(13)11(16)17)7-2-1-6(14(18)19)5-10(7)15(20)21/h1-2,5,8-9H,3-4,12-13H2,(H,16,17)/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7191 kcal/mol

Physical Properties
Molecular Weight: 298.255 g/mol	logS: -2.721	SlogP: 0.7904	Reactive groups: 0

Topological Properties
Globularity: 0.073461	Sterimol/B1: 2.72617	Sterimol/B2: 2.79135	Sterimol/B3: 3.75696
Sterimol/B4: 6.16861	Sterimol/L: 15.4425

Surface and Volume Properties
Accessible surface: 486.988	Positive charged surface: 233.99	Negative charged surface: 252.998	Volume: 244.875
Hydrophobic surface: 159.417	Hydrophilic surface: 327.571

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02269560
NCID-ZINC01621701