MMsINC Database Search


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MMsINC code: MMs02271332

Type: Neutral
Formula: C₁₁H₁₄N₄O₅

SMILES:

O1C(n2c3c(nc2)NC(=O)CNC3=O)C(O)CC1CO

InChI:

InChI=1/C11H14N4O5/c16-3-5-1-6(17)11(20-5)15-4-13-9-8(15)10(19)12-2-7(18)14-9/h4-6,11,16-17H,1-3H2,(H,12,19)(H,14,18)/t5-,6+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2253 kcal/mol

Physical Properties
Molecular Weight: 282.256 g/mol	logS: -0.81325	SlogP: -1.6988	Reactive groups: 0

Topological Properties
Globularity: 0.0747241	Sterimol/B1: 2.29911	Sterimol/B2: 2.93035	Sterimol/B3: 4.11789
Sterimol/B4: 6.43167	Sterimol/L: 14.4715

Surface and Volume Properties
Accessible surface: 459.534	Positive charged surface: 328.811	Negative charged surface: 130.724	Volume: 235.5
Hydrophobic surface: 180.986	Hydrophilic surface: 278.548

Pharmacophoric Properties
Hydrogen bond donors: 4	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.