MMsINC Database Search


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MMsINC code: MMs00455548

Type: Neutral
Formula: C₁₂H₁₃N₃O₇

SMILES:

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

InChI:

InChI=1/C12H13N3O7/c1-3-22-12(17)7(2)13-11(16)8-4-9(14(18)19)6-10(5-8)15(20)21/h4-7H,3H2,1-2H3,(H,13,16)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.158 kcal/mol

Physical Properties
Molecular Weight: 311.25 g/mol	logS: -4.17406	SlogP: 1.1844	Reactive groups: 0

Topological Properties
Globularity: 0.0391222	Sterimol/B1: 2.43813	Sterimol/B2: 4.30207	Sterimol/B3: 4.76302
Sterimol/B4: 5.12911	Sterimol/L: 17.1435

Surface and Volume Properties
Accessible surface: 533.898	Positive charged surface: 246.756	Negative charged surface: 287.142	Volume: 255.375
Hydrophobic surface: 257.86	Hydrophilic surface: 276.038

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.