MMsINC Database Search


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MMsINC code: MMs02418097

Type: Neutral
Formula: C₁₂H₁₆N₄O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(NC)c2cc1

InChI:

InChI=1/C12H16N4O4/c1-13-10-6-2-3-16(11(6)15-5-14-10)12-9(19)8(18)7(4-17)20-12/h2-3,5,7-9,12,17-19H,4H2,1H3,(H,13,14,15)/t7-,8+,9+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2923 kcal/mol

Physical Properties
Molecular Weight: 280.284 g/mol	logS: -1.38102	SlogP: -0.82	Reactive groups: 0

Topological Properties
Globularity: 0.0717298	Sterimol/B1: 3.54355	Sterimol/B2: 3.55621	Sterimol/B3: 3.75954
Sterimol/B4: 5.02344	Sterimol/L: 15.1226

Surface and Volume Properties
Accessible surface: 490.299	Positive charged surface: 392.818	Negative charged surface: 91.676	Volume: 250.625
Hydrophobic surface: 271.838	Hydrophilic surface: 218.461

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.