MMsINC Database Search


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MMsINC code: MMs02082498

Type: Neutral
Formula: C₁₂H₁₅N₃O₃

SMILES:

O=C(Nc1cc(NC(=O)C)ccc1)C(=O)NCC

InChI:

InChI=1/C12H15N3O3/c1-3-13-11(17)12(18)15-10-6-4-5-9(7-10)14-8(2)16/h4-7H,3H2,1-2H3,(H,13,17)(H,14,16)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0673 kcal/mol

Physical Properties
Molecular Weight: 249.27 g/mol	logS: -2.2962	SlogP: 0.7196	Reactive groups: 0

Topological Properties
Globularity: 0.0205714	Sterimol/B1: 2.57074	Sterimol/B2: 3.17548	Sterimol/B3: 3.2337
Sterimol/B4: 6.65063	Sterimol/L: 15.8842

Surface and Volume Properties
Accessible surface: 496.164	Positive charged surface: 322.616	Negative charged surface: 173.548	Volume: 235.625
Hydrophobic surface: 323.023	Hydrophilic surface: 173.141

Pharmacophoric Properties
Hydrogen bond donors: 3	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.