MMsINC Database Search


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MMsINC code: MMs00761990

Type: Neutral
Formula: C₁₇H₂₁N₅O₄

SMILES:

O1CCN(CC1)c1nc(C)c([N+](=O)[O-])c(n1)Nc1ccc(OCC)cc1

InChI:

InChI=1/C17H21N5O4/c1-3-26-14-6-4-13(5-7-14)19-16-15(22(23)24)12(2)18-17(20-16)21-8-10-25-11-9-21/h4-7H,3,8-11H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.267 kcal/mol

Physical Properties
Molecular Weight: 359.386 g/mol	logS: -4.52116	SlogP: 2.67212	Reactive groups: 0

Topological Properties
Globularity: 0.0430331	Sterimol/B1: 3.09559	Sterimol/B2: 3.44533	Sterimol/B3: 4.84961
Sterimol/B4: 7.51608	Sterimol/L: 16.4955

Surface and Volume Properties
Accessible surface: 618.177	Positive charged surface: 422.907	Negative charged surface: 195.27	Volume: 329.75
Hydrophobic surface: 464.256	Hydrophilic surface: 153.921

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.