MMsINC Database Search


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MMsINC code: MMs02222196

Type: Neutral
Formula: C₁₀H₁₀N₄O₆

SMILES:

O=C1NC(=O)Nc2n(cnc12)C(OC(CO)C=O)C=O

InChI:

InChI=1/C10H10N4O6/c15-1-5(2-16)20-6(3-17)14-4-11-7-8(14)12-10(19)13-9(7)18/h1,3-6,16H,2H2,(H2,12,13,18,19)/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1415 kcal/mol

Physical Properties
Molecular Weight: 282.212 g/mol	logS: -0.78624	SlogP: -1.4722	Reactive groups: 1

Topological Properties
Globularity: 0.139449	Sterimol/B1: 2.84205	Sterimol/B2: 3.21696	Sterimol/B3: 4.74432
Sterimol/B4: 5.34112	Sterimol/L: 12.9666

Surface and Volume Properties
Accessible surface: 456.035	Positive charged surface: 280.201	Negative charged surface: 175.834	Volume: 224.5
Hydrophobic surface: 134.321	Hydrophilic surface: 321.714

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.