MMsINC Database Search


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MMsINC code: MMs02188689

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8667 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -0.66157	SlogP: 0.2282	Reactive groups: 1

Topological Properties
Globularity: 0.100512	Sterimol/B1: 2.81058	Sterimol/B2: 3.25859	Sterimol/B3: 4.10081
Sterimol/B4: 6.86761	Sterimol/L: 12.4926

Surface and Volume Properties
Accessible surface: 467.457	Positive charged surface: 272.773	Negative charged surface: 194.683	Volume: 226.25
Hydrophobic surface: 214.596	Hydrophilic surface: 252.861

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.