MMsINC Database Search


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MMsINC code: MMs00804138

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

O=C(NC1CC1)C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4053 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -2.52137	SlogP: 0.8621	Reactive groups: 0

Topological Properties
Globularity: 0.0202327	Sterimol/B1: 2.41662	Sterimol/B2: 2.67865	Sterimol/B3: 3.1748
Sterimol/B4: 5.53227	Sterimol/L: 17.6063

Surface and Volume Properties
Accessible surface: 512.511	Positive charged surface: 317.495	Negative charged surface: 195.015	Volume: 246.375
Hydrophobic surface: 319.891	Hydrophilic surface: 192.62

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.