MMsINC Database Search


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MMsINC code: MMs01526658

Type: Neutral
Formula: C₁₂H₁₅N₃O₄

SMILES:

OC(=O)c1cc([N+](=O)[O-])c(N2CCN(CC2)C)cc1

InChI:

InChI=1/C12H15N3O4/c1-13-4-6-14(7-5-13)10-3-2-9(12(16)17)8-11(10)15(18)19/h2-3,8H,4-7H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.972 kcal/mol

Physical Properties
Molecular Weight: 265.269 g/mol	logS: -2.11865	SlogP: 1.0448	Reactive groups: 0

Topological Properties
Globularity: 0.0856743	Sterimol/B1: 3.32375	Sterimol/B2: 3.57701	Sterimol/B3: 3.6047
Sterimol/B4: 5.85596	Sterimol/L: 14.5277

Surface and Volume Properties
Accessible surface: 457.31	Positive charged surface: 310.667	Negative charged surface: 146.643	Volume: 236.375
Hydrophobic surface: 283.972	Hydrophilic surface: 173.338

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.