MMsINC Database Search


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MMsINC code: MMs01087077

Type: Neutral
Formula: C₁₂H₁₅N₃O₄

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)CCCNC(=O)C

InChI:

InChI=1/C12H15N3O4/c1-9(16)13-8-2-3-12(17)14-10-4-6-11(7-5-10)15(18)19/h4-7H,2-3,8H2,1H3,(H,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2925 kcal/mol

Physical Properties
Molecular Weight: 265.269 g/mol	logS: -2.64082	SlogP: 1.4496	Reactive groups: 0

Topological Properties
Globularity: 0.0176545	Sterimol/B1: 2.2396	Sterimol/B2: 3.11803	Sterimol/B3: 3.12645
Sterimol/B4: 4.88507	Sterimol/L: 18.5051

Surface and Volume Properties
Accessible surface: 512.592	Positive charged surface: 293.942	Negative charged surface: 218.65	Volume: 242.375
Hydrophobic surface: 329.25	Hydrophilic surface: 183.342

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