MMsINC Database Search


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MMsINC code: MMs03809781

Type: Neutral
Formula: C₁₀H₁₂N₄O₅

SMILES:

O1C(CO)C(CO)C1n1c2NC(=O)NC(=O)c2nc1

InChI:

InChI=1/C10H12N4O5/c15-1-4-5(2-16)19-9(4)14-3-11-6-7(14)12-10(18)13-8(6)17/h3-5,9,15-16H,1-2H2,(H2,12,13,17,18)/t4-,5-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.158 kcal/mol

Physical Properties
Molecular Weight: 268.229 g/mol	logS: -0.74377	SlogP: -1.2479	Reactive groups: 0

Topological Properties
Globularity: 0.0652959	Sterimol/B1: 2.19658	Sterimol/B2: 3.09946	Sterimol/B3: 3.21676
Sterimol/B4: 7.02059	Sterimol/L: 13.5597

Surface and Volume Properties
Accessible surface: 451.086	Positive charged surface: 263.653	Negative charged surface: 149.515	Volume: 219.125
Hydrophobic surface: 163.271	Hydrophilic surface: 287.815

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.