MMsINC Database Search


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MMsINC code: MMs01874521

Type: Neutral
Formula: C₁₀H₁₂N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=C(C#N)C(=NC1=O)N

InChI:

InChI=1/C10H12N4O5/c11-1-4-2-14(10(18)13-8(4)12)9-7(17)6(16)5(3-15)19-9/h2,5-7,9,15-17H,3H2,(H2,12,13,18)/t5-,6+,7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5945 kcal/mol

Physical Properties
Molecular Weight: 268.229 g/mol	logS: -0.45937	SlogP: -2.37432	Reactive groups: 0

Topological Properties
Globularity: 0.0734894	Sterimol/B1: 3.02708	Sterimol/B2: 3.82214	Sterimol/B3: 4.48977
Sterimol/B4: 5.65909	Sterimol/L: 12.7421

Surface and Volume Properties
Accessible surface: 451.32	Positive charged surface: 292.773	Negative charged surface: 158.547	Volume: 221.625
Hydrophobic surface: 122.507	Hydrophilic surface: 328.813

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.