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MMsINC code: MMs02298399

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O(CCN1C(CCCC1C)C)c1cc([N+](=O)[O-])ccc1C#N

InChI:

InChI=1/C16H21N3O3/c1-12-4-3-5-13(2)18(12)8-9-22-16-10-15(19(20)21)7-6-14(16)11-17/h6-7,10,12-13H,3-5,8-9H2,1-2H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9475 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -3.88288	SlogP: 3.10818	Reactive groups: 0

Topological Properties
Globularity: 0.194263	Sterimol/B1: 2.16624	Sterimol/B2: 3.98653	Sterimol/B3: 4.23023
Sterimol/B4: 8.47614	Sterimol/L: 13.2675

Surface and Volume Properties
Accessible surface: 516.03	Positive charged surface: 307.647	Negative charged surface: 208.383	Volume: 293.625
Hydrophobic surface: 346.029	Hydrophilic surface: 170.001

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

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

MMs02298400
NCID-ZINC01661272