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MMsINC code: MMs02516539

Type: Neutral
Formula: C₁₄H₂₁N₅O₅

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)N(CCCCO)C1=O

InChI:

InChI=1/C14H21N5O5/c1-9-7-19(12-6-10(16-17-15)11(8-21)24-12)14(23)18(13(9)22)4-2-3-5-20/h7,10-12,20-21H,2-6,8H2,1H3/t10-,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0495 kcal/mol

Physical Properties
Molecular Weight: 339.352 g/mol	logS: -0.75658	SlogP: 0.7131	Reactive groups: 1

Topological Properties
Globularity: 0.0806319	Sterimol/B1: 1.969	Sterimol/B2: 3.28365	Sterimol/B3: 4.86798
Sterimol/B4: 10.5973	Sterimol/L: 15.9359

Surface and Volume Properties
Accessible surface: 595.75	Positive charged surface: 406.789	Negative charged surface: 188.961	Volume: 304
Hydrophobic surface: 358.92	Hydrophilic surface: 236.83

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.