MMsINC Database Search


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MMsINC code: MMs02083097

Type: Neutral
Formula: C₁₂H₁₅N₃O₄

SMILES:

O=C(Nc1ccccc1[N+](=O)[O-])C(=O)NCCCC

InChI:

InChI=1/C12H15N3O4/c1-2-3-8-13-11(16)12(17)14-9-6-4-5-7-10(9)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)=72.2778 kcal/mol

Physical Properties
Molecular Weight: 265.269 g/mol	logS: -3.59397	SlogP: 1.4496	Reactive groups: 0

Topological Properties
Globularity: 0.0144379	Sterimol/B1: 2.53832	Sterimol/B2: 3.03303	Sterimol/B3: 3.98649
Sterimol/B4: 5.22779	Sterimol/L: 17.0477

Surface and Volume Properties
Accessible surface: 506.972	Positive charged surface: 291.285	Negative charged surface: 215.687	Volume: 242.375
Hydrophobic surface: 319.957	Hydrophilic surface: 187.015

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.