MMsINC Database Search


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MMsINC code: MMs00088825

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

O=C1N(CNc2ccc(NC(=O)C)cc2)C(=O)CC1

InChI:

InChI=1/C13H15N3O3/c1-9(17)15-11-4-2-10(3-5-11)14-8-16-12(18)6-7-13(16)19/h2-5,14H,6-8H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0406 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -1.46286	SlogP: 1.1634	Reactive groups: 0

Topological Properties
Globularity: 0.0828305	Sterimol/B1: 3.07143	Sterimol/B2: 3.14816	Sterimol/B3: 3.96752
Sterimol/B4: 4.95206	Sterimol/L: 15.2875

Surface and Volume Properties
Accessible surface: 480.882	Positive charged surface: 307.66	Negative charged surface: 173.221	Volume: 241.75
Hydrophobic surface: 330.671	Hydrophilic surface: 150.211

Pharmacophoric Properties
Hydrogen bond donors: 2	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.