MMsINC Database Search


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MMsINC code: MMs03833796

Type: Neutral
Formula: C₁₃H₁₃N₃O₆

SMILES:

O(C)c1ccc(cc1)CC([N+](=O)[O-])C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C13H13N3O6/c1-22-8-4-2-7(3-5-8)6-9(16(20)21)10-11(17)14-13(19)15-12(10)18/h2-5,9-10H,6H2,1H3,(H2,14,15,17,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.04846 kcal/mol

Physical Properties
Molecular Weight: 307.262 g/mol	logS: -2.92473	SlogP: -0.13483	Reactive groups: 1

Topological Properties
Globularity: 0.0792235	Sterimol/B1: 3.58812	Sterimol/B2: 3.91454	Sterimol/B3: 4.03661
Sterimol/B4: 4.36645	Sterimol/L: 16.059

Surface and Volume Properties
Accessible surface: 486.859	Positive charged surface: 271.158	Negative charged surface: 215.701	Volume: 253
Hydrophobic surface: 251.005	Hydrophilic surface: 235.854

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.