MMsINC Database Search


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MMsINC code: MMs02213332

Type: Neutral
Formula: C₁₁H₁₄N₄O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(c2nc1)C

InChI:

InChI=1/C11H14N4O4/c1-5-7-10(13-3-12-5)15(4-14-7)11-9(18)8(17)6(2-16)19-11/h3-4,6,8-9,11,16-18H,2H2,1H3/t6-,8+,9+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3965 kcal/mol

Physical Properties
Molecular Weight: 266.257 g/mol	logS: -1.24393	SlogP: -1.15828	Reactive groups: 0

Topological Properties
Globularity: 0.0922598	Sterimol/B1: 2.44905	Sterimol/B2: 3.43594	Sterimol/B3: 3.68441
Sterimol/B4: 5.47873	Sterimol/L: 13.9643

Surface and Volume Properties
Accessible surface: 465.699	Positive charged surface: 363.838	Negative charged surface: 101.861	Volume: 230.875
Hydrophobic surface: 258.457	Hydrophilic surface: 207.242

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02213333
NCID-ZINC00057394