MMsINC Database Search


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MMsINC code: MMs00700469

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

O(C(=O)C)CCNC(=O)c1cccnc1

InChI:

InChI=1/C10H12N2O3/c1-8(13)15-6-5-12-10(14)9-3-2-4-11-7-9/h2-4,7H,5-6H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7243 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -0.6884	SlogP: 0.3745	Reactive groups: 0

Topological Properties
Globularity: 0.0464503	Sterimol/B1: 2.25699	Sterimol/B2: 2.52634	Sterimol/B3: 3.72452
Sterimol/B4: 6.0065	Sterimol/L: 13.8927

Surface and Volume Properties
Accessible surface: 441.46	Positive charged surface: 304.871	Negative charged surface: 136.589	Volume: 198.125
Hydrophobic surface: 339.015	Hydrophilic surface: 102.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.