MMsINC Database Search


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MMsINC code: MMs03698676

Type: Neutral
Formula: C₁₁H₁₄N₄O₄

SMILES:

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

InChI:

InChI=1/C11H14N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-6,8-9,16-17H,1-3H2,(H,12,13)/t6-,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.43 kcal/mol

Physical Properties
Molecular Weight: 266.257 g/mol	logS: -0.96308	SlogP: -0.7442	Reactive groups: 0

Topological Properties
Globularity: 0.070988	Sterimol/B1: 2.44909	Sterimol/B2: 3.20524	Sterimol/B3: 3.49577
Sterimol/B4: 5.6856	Sterimol/L: 13.5414

Surface and Volume Properties
Accessible surface: 444.606	Positive charged surface: 327.573	Negative charged surface: 117.032	Volume: 229.125
Hydrophobic surface: 218.43	Hydrophilic surface: 226.176

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.