MMsINC Database Search


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MMsINC code: MMs02390182

Type: Neutral
Formula: C₁₀H₁₅N₃O₄

SMILES:

O1C(CN)C(O)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C10H15N3O4/c1-5-4-13(10(16)12-9(5)15)8-2-6(14)7(3-11)17-8/h4,6-8,14H,2-3,11H2,1H3,(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)=24.5207 kcal/mol

Physical Properties
Molecular Weight: 241.247 g/mol	logS: -0.18681	SlogP: -1.1234	Reactive groups: 0

Topological Properties
Globularity: 0.110007	Sterimol/B1: 2.2961	Sterimol/B2: 3.00722	Sterimol/B3: 3.82525
Sterimol/B4: 6.93575	Sterimol/L: 11.4719

Surface and Volume Properties
Accessible surface: 430.647	Positive charged surface: 302.243	Negative charged surface: 128.404	Volume: 209.75
Hydrophobic surface: 204.21	Hydrophilic surface: 226.437

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02390183
NCID-ZINC04533915