MMsINC Database Search


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MMsINC code: MMs02500840

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9638 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -0.55155	SlogP: 0.99527	Reactive groups: 0

Topological Properties
Globularity: 0.0607648	Sterimol/B1: 3.27378	Sterimol/B2: 3.37328	Sterimol/B3: 4.62643
Sterimol/B4: 4.68956	Sterimol/L: 13.2863

Surface and Volume Properties
Accessible surface: 426.892	Positive charged surface: 283.4	Negative charged surface: 143.491	Volume: 197.875
Hydrophobic surface: 279.124	Hydrophilic surface: 147.768

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.