MMsINC Database Search


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MMsINC code: MMs03078968

Type: Neutral
Formula: C₁₀H₁₂N₄O₄

SMILES:

O1C(CO)C(O)CC1n1c2NC=NC(=O)c2nc1

InChI:

InChI=1/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6898 kcal/mol

Physical Properties
Molecular Weight: 252.23 g/mol	logS: -1.01904	SlogP: -0.7867	Reactive groups: 0

Topological Properties
Globularity: 0.101783	Sterimol/B1: 2.62284	Sterimol/B2: 2.66206	Sterimol/B3: 4.48563
Sterimol/B4: 5.03765	Sterimol/L: 13.1195

Surface and Volume Properties
Accessible surface: 434.007	Positive charged surface: 311.851	Negative charged surface: 122.156	Volume: 213
Hydrophobic surface: 193.804	Hydrophilic surface: 240.203

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.