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MMsINC code: MMs00784901

Type: Neutral
Formula: C₁₃H₁₇N₃O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1

InChI:

InChI=1/C13H17N3O3/c14-13(17)10-5-6-11(12(9-10)16(18)19)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.671 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -3.31056	SlogP: 2.0741	Reactive groups: 0

Topological Properties
Globularity: 0.116823	Sterimol/B1: 2.47431	Sterimol/B2: 3.76949	Sterimol/B3: 4.01914
Sterimol/B4: 6.46002	Sterimol/L: 13.9859

Surface and Volume Properties
Accessible surface: 449.817	Positive charged surface: 284.467	Negative charged surface: 165.35	Volume: 244.375
Hydrophobic surface: 281.218	Hydrophilic surface: 168.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.