MMsINC Database Search


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MMsINC code: MMs03428896

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)Nc1nc(ccn1)C

InChI:

InChI=1/C16H17N3O3/c1-11-8-9-17-16(18-11)19-15(20)7-5-12-4-6-13(21-2)14(10-12)22-3/h4-10H,1-3H3,(H,17,18,19,20)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2068 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.77944	SlogP: 2.45412	Reactive groups: 0

Topological Properties
Globularity: 0.00503627	Sterimol/B1: 2.37834	Sterimol/B2: 2.51225	Sterimol/B3: 3.08395
Sterimol/B4: 6.47532	Sterimol/L: 18.4658

Surface and Volume Properties
Accessible surface: 575.74	Positive charged surface: 416.829	Negative charged surface: 158.911	Volume: 288.375
Hydrophobic surface: 477.082	Hydrophilic surface: 98.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.