MMsINC Database Search


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MMsINC code: MMs01697308

Type: Neutral
Formula: C₁₄H₁₉N₃O₄

SMILES:

O1C(CN(CC1C)CC(=O)Nc1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C14H19N3O4/c1-10-7-16(8-11(2)21-10)9-14(18)15-12-5-3-4-6-13(12)17(19)20/h3-6,10-11H,7-9H2,1-2H3,(H,15,18)/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.102 kcal/mol

Physical Properties
Molecular Weight: 293.323 g/mol	logS: -3.22099	SlogP: 1.6425	Reactive groups: 0

Topological Properties
Globularity: 0.0874211	Sterimol/B1: 2.91869	Sterimol/B2: 2.96459	Sterimol/B3: 4.65543
Sterimol/B4: 5.88295	Sterimol/L: 15.5497

Surface and Volume Properties
Accessible surface: 529.991	Positive charged surface: 331.175	Negative charged surface: 198.815	Volume: 269.875
Hydrophobic surface: 377.87	Hydrophilic surface: 152.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.