MMsINC Database Search


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MMsINC code: MMs02447077

Type: Neutral
Formula: C₁₁H₁₇N₃O₄

SMILES:

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

InChI:

InChI=1/C11H17N3O4/c1-6-5-14(11(17)13-10(6)16)9-3-7(15)8(18-9)4-12-2/h5,7-9,12,15H,3-4H2,1-2H3,(H,13,16,17)/t7-,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6249 kcal/mol

Physical Properties
Molecular Weight: 255.274 g/mol	logS: -0.26239	SlogP: -0.8627	Reactive groups: 0

Topological Properties
Globularity: 0.0869805	Sterimol/B1: 2.04686	Sterimol/B2: 3.35183	Sterimol/B3: 3.69604
Sterimol/B4: 7.40054	Sterimol/L: 13.6812

Surface and Volume Properties
Accessible surface: 472.447	Positive charged surface: 352.394	Negative charged surface: 120.053	Volume: 231.25
Hydrophobic surface: 292.239	Hydrophilic surface: 180.208

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

MMs02447078
NCID-ZINC05188335