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MMsINC code: MMs00477845

Type: Neutral
Formula: C₁₃H₁₅N₃O₇

SMILES:

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

InChI:

InChI=1/C13H15N3O7/c1-3-7(2)11(13(18)19)14-12(17)8-4-9(15(20)21)6-10(5-8)16(22)23/h4-7,11H,3H2,1-2H3,(H,14,17)(H,18,19)/t7-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7597 kcal/mol

Physical Properties
Molecular Weight: 325.277 g/mol	logS: -4.35328	SlogP: 1.7321	Reactive groups: 0

Topological Properties
Globularity: 0.0639917	Sterimol/B1: 2.44815	Sterimol/B2: 4.7104	Sterimol/B3: 5.08786
Sterimol/B4: 5.31427	Sterimol/L: 16.1185

Surface and Volume Properties
Accessible surface: 527.141	Positive charged surface: 231.698	Negative charged surface: 295.444	Volume: 271.25
Hydrophobic surface: 220.617	Hydrophilic surface: 306.524

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00477846
AURORAFEINCHEMIE-ZINC06665458