MMsINC Database Search


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MMsINC code: MMs02891992

Type: Neutral
Formula: C₁₁H₁₇N₃O₃

SMILES:

O(C(=O)c1[nH]cc(CCC(=O)NN)c1C)CC

InChI:

InChI=1/C11H17N3O3/c1-3-17-11(16)10-7(2)8(6-13-10)4-5-9(15)14-12/h6,13H,3-5,12H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2889 kcal/mol

Physical Properties
Molecular Weight: 239.275 g/mol	logS: -1.02587	SlogP: 0.42229	Reactive groups: 0

Topological Properties
Globularity: 0.0490803	Sterimol/B1: 2.60759	Sterimol/B2: 3.78393	Sterimol/B3: 3.95159
Sterimol/B4: 4.20714	Sterimol/L: 17.2358

Surface and Volume Properties
Accessible surface: 486.029	Positive charged surface: 341.402	Negative charged surface: 144.627	Volume: 231
Hydrophobic surface: 246.701	Hydrophilic surface: 239.328

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.