MMsINC Database Search


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MMsINC code: MMs02208733

Type: Neutral
Formula: C₁₁H₁₅N₃O₄

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])cc(C)c1NC(CC)C

InChI:

InChI=1/C11H15N3O4/c1-4-8(3)12-11-7(2)5-9(13(15)16)6-10(11)14(17)18/h5-6,8,12H,4H2,1-3H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.76 kcal/mol

Physical Properties
Molecular Weight: 253.258 g/mol	logS: -3.77846	SlogP: 3.02182	Reactive groups: 0

Topological Properties
Globularity: 0.0865783	Sterimol/B1: 2.71549	Sterimol/B2: 3.44162	Sterimol/B3: 3.61619
Sterimol/B4: 6.59816	Sterimol/L: 12.9909

Surface and Volume Properties
Accessible surface: 430.505	Positive charged surface: 205.084	Negative charged surface: 225.421	Volume: 227.125
Hydrophobic surface: 244.303	Hydrophilic surface: 186.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.