MMsINC Database Search


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MMsINC code: MMs00933227

Type: Neutral
Formula: C₁₄H₁₇N₃O₃

SMILES:

o1nc(nc1CCC(=O)NCCOC)-c1ccccc1

InChI:

InChI=1/C14H17N3O3/c1-19-10-9-15-12(18)7-8-13-16-14(17-20-13)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1691 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -3.41589	SlogP: 1.43177	Reactive groups: 0

Topological Properties
Globularity: 0.0521814	Sterimol/B1: 2.32746	Sterimol/B2: 2.99468	Sterimol/B3: 4.8616
Sterimol/B4: 5.97709	Sterimol/L: 18.7527

Surface and Volume Properties
Accessible surface: 555.732	Positive charged surface: 387.563	Negative charged surface: 168.169	Volume: 266.875
Hydrophobic surface: 453.305	Hydrophilic surface: 102.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.