MMsINC Database Search


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MMsINC code: MMs00868775

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

O(C(=O)CNC(=O)c1cccnc1)CC

InChI:

InChI=1/C10H12N2O3/c1-2-15-9(13)7-12-10(14)8-4-3-5-11-6-8/h3-6H,2,7H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4826 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -1.00825	SlogP: 0.3745	Reactive groups: 1

Topological Properties
Globularity: 0.0112904	Sterimol/B1: 2.37561	Sterimol/B2: 2.37609	Sterimol/B3: 3.69868
Sterimol/B4: 3.87682	Sterimol/L: 15.6261

Surface and Volume Properties
Accessible surface: 438.52	Positive charged surface: 306.645	Negative charged surface: 131.875	Volume: 196.625
Hydrophobic surface: 305.217	Hydrophilic surface: 133.303

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.