MMsINC Database Search


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MMsINC code: MMs02505660

Type: Neutral
Formula: C₁₀H₁₃N₃O₅

SMILES:

O1C(CO)/C(=N\O)/CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C10H13N3O5/c1-5-3-13(10(16)11-9(5)15)8-2-6(12-17)7(4-14)18-8/h3,7-8,14,17H,2,4H2,1H3,(H,11,15,16)/b12-6+/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7604 kcal/mol

Physical Properties
Molecular Weight: 255.23 g/mol	logS: -0.32217	SlogP: -0.6205	Reactive groups: 0

Topological Properties
Globularity: 0.0672421	Sterimol/B1: 2.34981	Sterimol/B2: 3.42593	Sterimol/B3: 3.74327
Sterimol/B4: 6.32813	Sterimol/L: 12.6531

Surface and Volume Properties
Accessible surface: 454.087	Positive charged surface: 295.575	Negative charged surface: 158.511	Volume: 216.625
Hydrophobic surface: 205.233	Hydrophilic surface: 248.854

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.