MMsINC Database Search


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MMsINC code: MMs02512591

Type: Neutral
Formula: C₁₀H₁₅N₃O₅

SMILES:

O1C(CO)C(ON)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C10H15N3O5/c1-5-3-13(10(16)12-9(5)15)8-2-6(18-11)7(4-14)17-8/h3,6-8,14H,2,4,11H2,1H3,(H,12,15,16)/t6-,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4759 kcal/mol

Physical Properties
Molecular Weight: 257.246 g/mol	logS: -0.72401	SlogP: -1.1918	Reactive groups: 0

Topological Properties
Globularity: 0.140928	Sterimol/B1: 3.13319	Sterimol/B2: 3.42284	Sterimol/B3: 4.44337
Sterimol/B4: 6.28232	Sterimol/L: 12.2021

Surface and Volume Properties
Accessible surface: 461.72	Positive charged surface: 319.489	Negative charged surface: 142.231	Volume: 221.875
Hydrophobic surface: 222.117	Hydrophilic surface: 239.603

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.