MMsINC Database Search


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MMsINC code: MMs00286635

Type: Neutral
Formula: C₁₃H₁₅N₃O₇

SMILES:

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

InChI:

InChI=1/C13H15N3O7/c1-7(2)11(13(18)23-3)14-12(17)8-4-9(15(19)20)6-10(5-8)16(21)22/h4-7,11H,1-3H3,(H,14,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3061 kcal/mol

Physical Properties
Molecular Weight: 325.277 g/mol	logS: -4.25039	SlogP: 1.4304	Reactive groups: 0

Topological Properties
Globularity: 0.103213	Sterimol/B1: 2.34531	Sterimol/B2: 4.16577	Sterimol/B3: 5.4057
Sterimol/B4: 5.88347	Sterimol/L: 15.9052

Surface and Volume Properties
Accessible surface: 531.125	Positive charged surface: 261.833	Negative charged surface: 269.292	Volume: 272.75
Hydrophobic surface: 275.947	Hydrophilic surface: 255.178

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.