MMsINC Database Search


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MMsINC code: MMs03480477

Type: Neutral
Formula: C₁₀H₁₆N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NNC

InChI:

InChI=1/C10H16N4O5/c1-11-13-6-2-3-14(10(18)12-6)9-8(17)7(16)5(4-15)19-9/h2-3,5,7-9,11,15-17H,4H2,1H3,(H,12,13,18)/t5-,7-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.45 kcal/mol

Physical Properties
Molecular Weight: 272.261 g/mol	logS: 0.33629	SlogP: -2.5028	Reactive groups: 0

Topological Properties
Globularity: 0.0728311	Sterimol/B1: 2.99318	Sterimol/B2: 3.61984	Sterimol/B3: 3.90183
Sterimol/B4: 5.12299	Sterimol/L: 14.6003

Surface and Volume Properties
Accessible surface: 489.081	Positive charged surface: 362.082	Negative charged surface: 126.999	Volume: 235
Hydrophobic surface: 244.462	Hydrophilic surface: 244.619

Pharmacophoric Properties
Hydrogen bond donors: 5	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.