MMsINC Database Search


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MMsINC code: MMs03725214

Type: Neutral
Formula: C₁₂H₁₇N₅O₄

SMILES:

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

InChI:

InChI=1/C12H17N5O4/c1-3-16-11(19)7(2)5-17(12(16)20)10-4-8(14-15-13)9(6-18)21-10/h5,8-10,18H,3-4,6H2,1-2H3/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1448 kcal/mol

Physical Properties
Molecular Weight: 295.299 g/mol	logS: -0.88279	SlogP: 0.9605	Reactive groups: 1

Topological Properties
Globularity: 0.167952	Sterimol/B1: 2.2689	Sterimol/B2: 4.45911	Sterimol/B3: 5.27926
Sterimol/B4: 6.81591	Sterimol/L: 13.4678

Surface and Volume Properties
Accessible surface: 519.099	Positive charged surface: 314.682	Negative charged surface: 204.417	Volume: 262.875
Hydrophobic surface: 289.285	Hydrophilic surface: 229.814

Pharmacophoric Properties
Hydrogen bond donors: 1	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.