MMsINC Database Search


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MMsINC code: MMs02413887

Type: Neutral
Formula: C₁₀H₁₁N₃O₆

SMILES:

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

InChI:

InChI=1/C10H11N3O6/c11-1-4-2-13(10(18)12-8(4)17)9-7(16)6(15)5(3-14)19-9/h2,5-7,9,14-16H,3H2,(H,12,17,18)/t5-,6+,7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6024 kcal/mol

Physical Properties
Molecular Weight: 269.213 g/mol	logS: -0.25861	SlogP: -2.61532	Reactive groups: 0

Topological Properties
Globularity: 0.0875205	Sterimol/B1: 3.08652	Sterimol/B2: 3.6992	Sterimol/B3: 4.64701
Sterimol/B4: 5.85391	Sterimol/L: 12.4456

Surface and Volume Properties
Accessible surface: 444.794	Positive charged surface: 277.332	Negative charged surface: 167.462	Volume: 216.625
Hydrophobic surface: 122.602	Hydrophilic surface: 322.192

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.