MMsINC Database Search


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MMsINC code: MMs02327473

Type: Neutral
Formula: C₁₄H₁₇N₃O₃

SMILES:

ON(CCc1[n+]([O-])cccc1)CCc1[n+]([O-])cccc1

InChI:

InChI=1/C14H17N3O3/c18-15(11-7-13-5-1-3-9-16(13)19)12-8-14-6-2-4-10-17(14)20/h1-6,9-10,18H,7-8,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8968 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -1.27575	SlogP: 0.42974	Reactive groups: 0

Topological Properties
Globularity: 0.0492615	Sterimol/B1: 2.86007	Sterimol/B2: 3.02229	Sterimol/B3: 3.88006
Sterimol/B4: 5.66256	Sterimol/L: 16.5722

Surface and Volume Properties
Accessible surface: 524.303	Positive charged surface: 276.23	Negative charged surface: 248.073	Volume: 262.375
Hydrophobic surface: 425.703	Hydrophilic surface: 98.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.