MMsINC Database Search


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MMsINC code: MMs00383576

Type: Neutral
Formula: C₁₄H₁₉N₃O₃

SMILES:

O=C(Nc1ccccc1[N+](=O)[O-])CN1CCC(CC1)C

InChI:

InChI=1/C14H19N3O3/c1-11-6-8-16(9-7-11)10-14(18)15-12-4-2-3-5-13(12)17(19)20/h2-5,11H,6-10H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0333 kcal/mol

Physical Properties
Molecular Weight: 277.324 g/mol	logS: -3.54446	SlogP: 2.2652	Reactive groups: 0

Topological Properties
Globularity: 0.0547495	Sterimol/B1: 2.99158	Sterimol/B2: 3.48796	Sterimol/B3: 3.6388
Sterimol/B4: 5.58262	Sterimol/L: 15.726

Surface and Volume Properties
Accessible surface: 510.617	Positive charged surface: 329.708	Negative charged surface: 180.909	Volume: 262.75
Hydrophobic surface: 391.956	Hydrophilic surface: 118.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00383577
ASINEX-ZINC04854682