MMsINC Database Search


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MMsINC code: MMs02321322

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

Oc1cc([N+](=O)[O-])ccc1-c1c(nc(nc1CC)C)CC

InChI:

InChI=1/C15H17N3O3/c1-4-12-15(13(5-2)17-9(3)16-12)11-7-6-10(18(20)21)8-14(11)19/h6-8,19H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9069 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -4.16501	SlogP: 3.19056	Reactive groups: 0

Topological Properties
Globularity: 0.159944	Sterimol/B1: 2.40998	Sterimol/B2: 3.76564	Sterimol/B3: 3.84876
Sterimol/B4: 8.98403	Sterimol/L: 14.3169

Surface and Volume Properties
Accessible surface: 503.302	Positive charged surface: 289.538	Negative charged surface: 212.92	Volume: 273.875
Hydrophobic surface: 329.232	Hydrophilic surface: 174.07

Pharmacophoric Properties
Hydrogen bond donors: 1	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.