MMsINC Database Search


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MMsINC code: MMs03462142

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C16H17N3O2/c1-11-10-12(2)18-16(17-11)19-15(20)9-6-13-4-7-14(21-3)8-5-13/h4-10H,1-3H3,(H,17,18,19,20)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3857 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -4.04245	SlogP: 2.75394	Reactive groups: 0

Topological Properties
Globularity: 0.00513305	Sterimol/B1: 2.11367	Sterimol/B2: 2.51207	Sterimol/B3: 2.5132
Sterimol/B4: 7.27127	Sterimol/L: 18.547

Surface and Volume Properties
Accessible surface: 563.674	Positive charged surface: 367.818	Negative charged surface: 195.857	Volume: 283.5
Hydrophobic surface: 475.831	Hydrophilic surface: 87.843

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.