MMsINC Database Search


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MMsINC code: MMs01229757

Type: Neutral
Formula: C₁₁H₁₅N₃O₃

SMILES:

Oc1ccc(cc1)CC(NC(=O)C)C(=O)NN

InChI:

InChI=1/C11H15N3O3/c1-7(15)13-10(11(17)14-12)6-8-2-4-9(16)5-3-8/h2-5,10,16H,6,12H2,1H3,(H,13,15)(H,14,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9283 kcal/mol

Physical Properties
Molecular Weight: 237.259 g/mol	logS: -1.49638	SlogP: -0.57073	Reactive groups: 0

Topological Properties
Globularity: 0.104486	Sterimol/B1: 2.10443	Sterimol/B2: 3.14189	Sterimol/B3: 3.73509
Sterimol/B4: 7.78879	Sterimol/L: 13.5051

Surface and Volume Properties
Accessible surface: 461.388	Positive charged surface: 282.165	Negative charged surface: 179.223	Volume: 222.75
Hydrophobic surface: 250.902	Hydrophilic surface: 210.486

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.