MMsINC Database Search


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MMsINC code: MMs02460357

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

O1C(CO)C(O)C(O)C1n1ncc2c1ncnc2NC

InChI:

InChI=1/C11H15N5O4/c1-12-9-5-2-15-16(10(5)14-4-13-9)11-8(19)7(18)6(3-17)20-11/h2,4,6-8,11,17-19H,3H2,1H3,(H,12,13,14)/t6-,7+,8+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8777 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -0.90128	SlogP: -1.425	Reactive groups: 0

Topological Properties
Globularity: 0.0891662	Sterimol/B1: 3.38024	Sterimol/B2: 3.95818	Sterimol/B3: 4.27589
Sterimol/B4: 5.13585	Sterimol/L: 15.0899

Surface and Volume Properties
Accessible surface: 496.876	Positive charged surface: 411.935	Negative charged surface: 78.6896	Volume: 243
Hydrophobic surface: 273.774	Hydrophilic surface: 223.102

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.