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MMsINC code: MMs00412676

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3678 kcal/mol

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

Topological Properties
Globularity: 0.0617383	Sterimol/B1: 1.969	Sterimol/B2: 3.1825	Sterimol/B3: 4.02216
Sterimol/B4: 8.15764	Sterimol/L: 14.3875

Surface and Volume Properties
Accessible surface: 526.49	Positive charged surface: 324.294	Negative charged surface: 202.195	Volume: 280
Hydrophobic surface: 402.834	Hydrophilic surface: 123.656

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

MMs00412677
ASINEX-ZINC04954325