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MMsINC code: MMs00477854

Type: Neutral
Formula: C₁₃H₁₅N₃O₇

SMILES:

OC(=O)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CCCC

InChI:

InChI=1/C13H15N3O7/c1-2-3-4-11(13(18)19)14-12(17)8-5-9(15(20)21)7-10(6-8)16(22)23/h5-7,11H,2-4H2,1H3,(H,14,17)(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1784 kcal/mol

Physical Properties
Molecular Weight: 325.277 g/mol	logS: -4.66673	SlogP: 1.8762	Reactive groups: 0

Topological Properties
Globularity: 0.121774	Sterimol/B1: 2.24431	Sterimol/B2: 2.94869	Sterimol/B3: 5.4375
Sterimol/B4: 8.30606	Sterimol/L: 14.8424

Surface and Volume Properties
Accessible surface: 551.724	Positive charged surface: 255.386	Negative charged surface: 296.338	Volume: 272.375
Hydrophobic surface: 246.896	Hydrophilic surface: 304.828

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00477855
AURORAFEINCHEMIE-ZINC06665467