MMsINC Database Search


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MMsINC code: MMs00757616

Type: Neutral
Formula: C₁₄H₁₇N₅O₄

SMILES:

O(C)c1cc(ccc1OC)CCNc1ncnc(N)c1[N+](=O)[O-]

InChI:

InChI=1/C14H17N5O4/c1-22-10-4-3-9(7-11(10)23-2)5-6-16-14-12(19(20)21)13(15)17-8-18-14/h3-4,7-8H,5-6H2,1-2H3,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0963 kcal/mol

Physical Properties
Molecular Weight: 319.321 g/mol	logS: -3.14796	SlogP: 1.63877	Reactive groups: 0

Topological Properties
Globularity: 0.0859502	Sterimol/B1: 2.15501	Sterimol/B2: 4.44223	Sterimol/B3: 4.67505
Sterimol/B4: 7.28677	Sterimol/L: 17.4709

Surface and Volume Properties
Accessible surface: 579.071	Positive charged surface: 409.195	Negative charged surface: 169.876	Volume: 287.75
Hydrophobic surface: 341.839	Hydrophilic surface: 237.232

Pharmacophoric Properties
Hydrogen bond donors: 2	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.