MMsINC Database Search


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MMsINC code: MMs00295486

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

OCC(Nc1c2ncccc2c([N+](=O)[O-])cc1)(C)C

InChI:

InChI=1/C13H15N3O3/c1-13(2,8-17)15-10-5-6-11(16(18)19)9-4-3-7-14-12(9)10/h3-7,15,17H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.554 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -3.01199	SlogP: 2.3258	Reactive groups: 0

Topological Properties
Globularity: 0.0682432	Sterimol/B1: 2.38715	Sterimol/B2: 4.21798	Sterimol/B3: 4.84855
Sterimol/B4: 6.12887	Sterimol/L: 13.3861

Surface and Volume Properties
Accessible surface: 462.205	Positive charged surface: 277.58	Negative charged surface: 179.09	Volume: 239.25
Hydrophobic surface: 283.129	Hydrophilic surface: 179.076

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.