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MMsINC code: MMs00412678

Type: Neutral
Formula: C₁₅H₂₁N₃O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1C)C(N1CCCCC1)C

InChI:

InChI=1/C15H21N3O3/c1-11-6-7-13(18(20)21)10-14(11)16-15(19)12(2)17-8-4-3-5-9-17/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,16,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6856 kcal/mol

Physical Properties
Molecular Weight: 291.351 g/mol	logS: -3.51692	SlogP: 2.71612	Reactive groups: 0

Topological Properties
Globularity: 0.0654211	Sterimol/B1: 1.98211	Sterimol/B2: 3.37616	Sterimol/B3: 3.8426
Sterimol/B4: 8.14423	Sterimol/L: 14.3898

Surface and Volume Properties
Accessible surface: 522.135	Positive charged surface: 320.916	Negative charged surface: 201.219	Volume: 279.375
Hydrophobic surface: 397.191	Hydrophilic surface: 124.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00412679
ASINEX-ZINC04954326