MMsINC Database Search


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MMsINC code: MMs00574655

Type: Neutral
Formula: C₁₄H₁₅N₃O₃

SMILES:

O(CC)c1ccccc1CNc1ncccc1[N+](=O)[O-]

InChI:

InChI=1/C14H15N3O3/c1-2-20-13-8-4-3-6-11(13)10-16-14-12(17(18)19)7-5-9-15-14/h3-9H,2,10H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7798 kcal/mol

Physical Properties
Molecular Weight: 273.292 g/mol	logS: -3.17018	SlogP: 3.267	Reactive groups: 0

Topological Properties
Globularity: 0.15061	Sterimol/B1: 2.2634	Sterimol/B2: 3.95614	Sterimol/B3: 5.07637
Sterimol/B4: 8.81026	Sterimol/L: 13.7795

Surface and Volume Properties
Accessible surface: 515.658	Positive charged surface: 314.462	Negative charged surface: 201.196	Volume: 255.5
Hydrophobic surface: 396.328	Hydrophilic surface: 119.33

Pharmacophoric Properties
Hydrogen bond donors: 1	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.