MMsINC Database Search


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MMsINC code: MMs02500846

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

O(C(=O)CCc1cccnc1\C=N/O)C

InChI:

InChI=1/C10H12N2O3/c1-15-10(13)5-4-8-3-2-6-11-9(8)7-12-14/h2-3,6-7,14H,4-5H2,1H3/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5789 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -0.42611	SlogP: 0.99527	Reactive groups: 1

Topological Properties
Globularity: 0.0515877	Sterimol/B1: 2.32519	Sterimol/B2: 3.36705	Sterimol/B3: 4.58019
Sterimol/B4: 4.73272	Sterimol/L: 13.3467

Surface and Volume Properties
Accessible surface: 423.92	Positive charged surface: 306.435	Negative charged surface: 117.484	Volume: 195.25
Hydrophobic surface: 277.234	Hydrophilic surface: 146.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.